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Donald R. Kelsey Orbital topology. I. A basic topological
model for chemical systems, an orbital
mapping technique, and analyses of
model, thermal electrocyclic reactions 3--20
Donald R. Kelsey Orbital topology. II. Orbital mapping of
unsymmetrical molecules. A survey of the
thermal isomerizations of Dewar isomers
of isoelectronically substituted
benzenes, cyclopentadienes, and
cyclopentadienyl ions . . . . . . . . . 21--29
N. L. Allinger and
Y. Yuh and
J. T. Sprague The structure and energies of some
unsaturated four-membered ring
carbocycles . . . . . . . . . . . . . . 30--35
D. B. Chesnut and
F. W. Whitehurst A simplex optimized INDO calculation of
$^{13}$C chemical shifts in hydrocarbons 36--45
C. Pottle and
M. S. Pottle and
R. W. Tuttle and
R. J. Kinch and
H. A. Scheraga Conformational analysis of proteins:
Algorithms and data structures for array
processing . . . . . . . . . . . . . . . 46--58
Joe G. Norman Jr. and
P. Barry Ryan Metal--metal bond energies in Mo$_2$,
Mo$_2$Cl, and Mo$_2$(O$_2$CH)$_4$ . . . 59--63
Michael J. Rothman and
Lawrence S. Bartell and
Carl S. Ewig and
John R. Van Wazer A pseudopotential SCF-MO study of Te . . 64--68
Ian L. Cooper and
Christopher N. M. Pounder A systematic CI procedure with modified
virtual orbitals . . . . . . . . . . . . 69--75
Linda D. Iroff On the gearing of methyl groups in
hexamethylbenzene . . . . . . . . . . . 76--80
John B. Collins and
Andrew Streitwieser Jr. Integrated spatial electron populations
in molecules: Application to simple
molecules . . . . . . . . . . . . . . . 81--87
T. J. Tseng and
S. H. Hong and
M. A. Whitehead Atomic X$_\alpha$ calculations based on
E$^{HFS}$ ($\alpha$) = E$^{exp}$ . . . . 88--93
Michael Kausch and
Paul von Ragué Schleyer Isomeric structures of protonated ozone:
a theoretical study . . . . . . . . . . 94--98
G. A. Jeffrey and
R. Taylor The application of molecular mechanics
to the structures of carbohydrates . . . 99--109
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Y. Meyer Molecular mechanics of organic halides.
III. Fluorinated olefins . . . . . . . . 111--117
Alan L. Hinde and
Addy Pross and
Leo Radom A theoretical approach to substituent
effects. Interactions between directly
bonded groups in the neutrals X NH$_2$,
X OH, and X F and the anions X NH$^-$
and X O$^-$ . . . . . . . . . . . . . . 118--128
Armin Schweig and
Walter Thiel The C$_4$H$_4$CO potential surface.
Reactions involving
bicyclo[2.1.0]pentenone . . . . . . . . 129--133
Paul G. Mezey and
Ch. V. S. Ramachandra Rao On the relative importance of core and
valence shell representations in the
calculation of conformational energies
using small Gaussian basis sets . . . . 134--140
G. R. Demaré and
M. R. Peterson and
I. G. Csizmadia and
O. P. Strausz Conformational energy surfaces of
triplet-state isomeric methyloxiranes 141--148
K. Balasubramanian and
Joyce J. Kaufman and
Walter S. Koski and
Alexandru T. Balaban Graph theoretical characterization and
computer generation of certain
carcinogenic benzenoid hydrocarbons and
identification of bay regions . . . . . 149--157
David Feller and
Weston Thatcher Borden and
Ernest R. Davidson A theoretical study of paths for
decomposition and rearrangement of
dihydroxycarbene . . . . . . . . . . . . 158--166
Charles W. Bock and
Mendel Trachtman and
Philip George An ab initio study of the geometry,
harmonic and anharmonic force fields,
and fundamental vibrational frequencies
of cis- and trans-thiolformic acid . . . 167--177
P. G. Mezey and
O. P. Strausz and
R. K. Gosavi A note on density matrix extrapolation
and multiple solutions of the
unrestricted Hartree--Fock equations . . 178--180
N. L. Allinger and
S. Profeta Jr. The torsional potential function for
$n$-butane . . . . . . . . . . . . . . . 181--184
Alan Hinchliffe The barrier to internal rotation in
Ge$_2$H$_6$ . . . . . . . . . . . . . . 185--188
David Wirth and
Nathan L. Bauld A theoretical comparison of cationic and
anionic homoaromaticity: Reinforcement
of cationic homoaromaticity by
$\sigma$-nonclassical effects . . . . . 189--191
Ulrich Burkert Applications of molecular mechanics
calculations in carbohydrate chemistry.
I. Conformational and constitutional
equilibria of tetraoxabicyclo[4.4.0]-
and -[5.3.0] decanes, bicyclic diacetals
of alditols . . . . . . . . . . . . . . 192--198
John A. Pople and
Ute Seeger and
Rolf Seeger and
Paul V. R. Schleyer The structure of carbon trioxide . . . . 199--203
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Hiroshi Tatewaki and
Sigeru Huzinaga A systematic preparation of new
contracted Gaussian-type orbital sets.
III. Second-row atoms from Li through ne 205--228
Edgar F. Meyer Jr. The computational application of the
Cahn--Ingold--Prelog rules 1 and 2 . . . 229--232
Samuel P. McManus and
Maurice R. Smith and
Margaret B. Smith and
Steven G. Shafer Evaluation of MINDO /3 calculated
structures. II. Branching errors in
alkanes and cycloalkanes . . . . . . . . 233--239
Arvi Rauk and
H. Allan Peoples The electronic structure and optical
activity of conjugated dienes:
1,3-Butadiene and $\alpha$- and
$\beta$-phellandrene . . . . . . . . . . 240--256
Joseph T. Sprague and
Norman L. Allinger Graphite: a molecular mechanics
treatment . . . . . . . . . . . . . . . 257--260
David Hall and
Christine E. L. Headford An analysis of the molecular packing of
maleic hydrazide . . . . . . . . . . . . 261--265
W. F. Van Gunsteren and
M. Karplus A method for constrained energy
minimization of macromolecules . . . . . 266--274
John R. Ball and
Colin Thomson Quantum chemical investigations of
charge transfer interactions in relation
to the electronic theory of cancer. II 275--280
Norman L. Allinger and
Ulrich Burkert and
Salvatore Profeta Jr. Ab initio calculations of the rotational
potential functions for propylamine and
ethylmethylamine . . . . . . . . . . . . 281--284
Ulrich Burkert Ab initio calculations of the rotational
potential functions for propanol and
ethyl methyl ether . . . . . . . . . . . 285--287
S. K. Srivastava and
P. C. Mishra Electronic structure of benzaldehyde: a
comparative study of the lowest excited
singlet $\pi^* \leftarrow \pi$ and
$\pi^* \leftarrow n$ states . . . . . . 288--294
Addy Pross and
Leo Radom A theoretical approach to substituent
effects. Structural consequences of
electrostatic and orbital interactions
in model mono- and disubstituted
methanes . . . . . . . . . . . . . . . . 295--300
Richard Lavery and
Marcal De Oliveira and
Bernard Pullman The electrostatic potential of yeast
tRNA$^{Phe}$. II. The potentials of the
phosphate groups in their various
conformational states . . . . . . . . . 301--306
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Robert A. Whiteside and
Raghavachari Krishnan and
John A. Pople and
Mary-Beth Krogh-Jespersen and
Paul von Ragúe Schleyer and
Gottfried Wenke Small elemental clusters. I. The
structures of Be$_2$, Be$_3$, Be$_4$,
and Be$_5$ . . . . . . . . . . . . . . . 307--322
James B. Hendrickson and
Elaine Braun-Keller Systematic synthesis design. 8.
Generation of reaction sequences . . . . 323--333
B. R. De and
A. B. Sannigrahi A comparative study of the structure and
bonding of HOO, HOS, HSO, and HSS
radicals by CNDO /2 and INDO methods . . 334--340
Felice Zuccarello and
Giuseppe Buemi and
Antonio Raudino Spectroscopic CNDO /CI study of some
cyclic polyenes . . . . . . . . . . . . 341--347
Rifaat Hilal Molecular charge distribution and
chemical binding in five-membered
heterocycles. I . . . . . . . . . . . . 348--357
Rifaat Hilal Localized molecular orbitals and
chemical binding in five-membered
heterocycles. II . . . . . . . . . . . . 358--367
David Hall and
Murray K. Wood Prediction of the crystal structure of a
cyclic tetrapeptide . . . . . . . . . . 368--372
Phillip George and
Charles W. Bock and
Mendel Trachtman An ab initio study of the geometry and
energy of six planar conformers of
$\beta$-hydroxyacrolein . . . . . . . . 373--385
Milan Randi\'c Random walks and their diagnostic value
for characterization of atomic
environment . . . . . . . . . . . . . . 386--399
John R. Ball and
Colin Thomson Quantum chemical investigations of
charge transfer interactions in relation
to the electronic theory of cancer. IV.
The interaction of formamide and the
enol tautomers of several glyoxals . . . 400--406
Michael C. Böhm and
Rolf Gleiter INDO-type calculations on the ground
state and various ionic states of
transition metal tricarbonyls . . . . . 407--416
Z. Latajka and
M. M. Szczç\'sniak and
H. Ratajczak and
W. J. Orville-Thomas Properties of strong hydrogen-bonded
systems. II. Ab initio SCF--MO study of
the hydrogen bond between nitric acid
and ammonia . . . . . . . . . . . . . . 417--419
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Nathan L. Bauld and
David Wirth The origins of barriers to orbital
symmetry/topology-allowed pericyclic
reactions: Conjugate addition of
methylene to $s$-cis-1,3-butadiene . . . 1--6
William L. Jorgensen and
Mustafa Ibrahim Ab initio studies of RO$^-$ \ldots HOR'
complexes. Solvent effects on the
relative acidities of water and methanol 7--11
H. S. Randhawa and
J. L. Kapoor CN stretching frequencies in amide
systems . . . . . . . . . . . . . . . . 12--13
George Brink and
Leslie Glasser Studies in hydrogen bonding: Association
in methanol using an empirical potential 14--19
Timothy Clark and
Paul von Ragué Schleyer Conformational preferences of 34 valence
electron A$_2$X$_4$ molecules: an ab
initio Study of B$_2$F$_4$, B$_2$Cl$_4$,
N$_2$O$_4$, and C$_2$O . . . . . . . . . 20--29
Charles W. Bock and
Mendel Trachtman and
Philip George An ab initio study of the influence of
substituents and intramolecular hydrogen
bonding on the carbonyl bond length and
stretching force constant. I.
Monosubstituted carbonyl compounds . . . 30--37
T. J. Tseng and
M. A. Whitehead SCF--X$\alpha$-SW calculation on the
molecule N$_2$ using theoretical
$\alpha_{ta}$ . . . . . . . . . . . . . 38--40
S. Ehrenson Cavity boundary effects within the
Onsager theory for dielectrics . . . . . 41--52
Kenneth B. Wiberg and
John J. Wendoloski The electrical nature of C\bondH bonds
and its relationship to infrared
intensities . . . . . . . . . . . . . . 53--57
G. Náaray-Szabó and
A. Grofcsik and
K. Kósa and
M. Kubinyi and
A. Martin Simple calculation of electrostatic
isopotential maps from bond fragments 58--62
D. Van Hemelrijk and
W. Versichel and
C. Van Alsenoy and
H. J. Geise On the applicability of the MINDO /3
method in studies of molecular
structures in the vapor phase.
Geometries, conformational energies, and
vibrational amplitudes of alkenes and
chloroalkanes . . . . . . . . . . . . . 63--72
Roman Osman and
Sid Topiol and
Harel Weinstein Electron density redistribution in the
stabilization of a molecular stacking
complex: the nature and correction of
basis set superposition errors . . . . . 73--82
Gunnar Karlström On the possibility of improving the
integral evaluation section in ab initio
Hartree--Fock calculations on large
molecules . . . . . . . . . . . . . . . 83--86
H. Berthod and
A. Pullman Molecular potential, cation binding, and
hydration properties of the carboxylate
anion. Ab initio studies with an
extended polarized basis set . . . . . . 87--95
Hiroshi Tatewaki and
Yoshiko Sakai and
Sigeru Huzinaga A systematic preparation of new
contracted Gaussian-type orbital sets.
IV. The effect of additional $3 s$
functions introduced by the use of the
six-membered $3 d$ GTOs . . . . . . . . 96--99
Yoshiko Sakai and
Hiroshi Tatewaki and
Sigeru Huzinaga A systematic preparation of new
contracted Gaussian-type orbital sets.
V. From Na through Ca . . . . . . . . . 100--107
Yoshiko Sakai and
Hiroshi Tatewaki and
Sigeru Huzinaga A systematic preparation of new
contracted Gaussian-type orbital sets.
VI. Ab initio calculation on molecules
containing Na through Cl . . . . . . . . 108--125
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
D. Bonchev and
O. V. Mekenyan and
N. Trinajsti\'c Isomer discrimination by topological
information approach . . . . . . . . . . 127--148
G. Favini and
M. Simonetta and
R. Todeschini Geometry and energy of
tetra-tert-butylethylene . . . . . . . . 149--156
Gilles Klopman and
Linda D. Iroff Calculation of partition coefficients by
the charge density method . . . . . . . 157--160
Julia C. Tai The conformation of alkyl sulfoxides . . 161--167
Rolf Seeger Parallel processing on minicomputers: a
powerful tool for quantum chemistry . . 168--176
George Brink and
Leslie Glasser Studies in hydrogen bonding: Association
in ammonia using an empirical potential 177--181
Charles W. Bock and
Mendel Trachtman and
Philip George A comparison of selected force constants
derived from ab initio SCF calculations
on $\beta$-hydroxyacrolein. Acrolein,
performic acid, and formic acid . . . . 182--187
Janet E. Del Bene Molecular orbital theory of the hydrogen
bond. 24. Ground-state water--uracil
complexes . . . . . . . . . . . . . . . 188--199
Janet E. Del Bene Molecular orbital theory of the hydrogen
bond. 25. Water--uracil complexes in
excited $n \rightarrow \pi$ states . . . 200--206
Juan G. Andrade and
Jayaraman Chandrasekhar and
Paul von Ragué Schleyer Bicyclo[1.1.0]butadiene (trialene): an
experimentally viable molecule? . . . . 207--211
G. Theodorakopoulos and
Á. Kucsman and
I. Kapovits and
G. Náray-Szabó and
I. G. Csizmadia Minimal basis study of inner-shell
ionization potentials for molecules
containing sulfur:
S,S-Diphenyl-N--p-Tolylsulfonyl-Sulfilimine 212--217
William L. Jorgensen Book Review: \booktitleComputational
methods in Chemistry, J. Bargon, Ed.,
Plenum, New York, 1980, 335 pp. . . . . 218--218
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Batana and
R. C. Rocha Filho and
L. A. Avaca and
E. R. González Determination of electrical double-layer
parameters for the adsorption of neutral
molecules at the electrode--solution
interface . . . . . . . . . . . . . . . 221--224
N. Colin Baird and
Kathleen F. Taylor Ab initio MO calculations for the
oxides, oxyacids, and oxyanions of S(IV)
and S(VI) . . . . . . . . . . . . . . . 225--230
John F. Tinker A computerized structure--activity
correlation program for relating
bacterial mutagenesis activity to
chemical structure . . . . . . . . . . . 231--243
Jacques Breulet Ab initio calculation of spin--orbit
interaction in polyatomic molecules
using Gaussian-type wavefunctions . . . 244--250
Janet E. Del Bene Ab initio study of 4-monosubstituted
pyrimidines in ground and excited $n
\rightarrow \pi^*$ states . . . . . . . 251--260
Timothy Clark Three electron bonds. I. The H$_2$SSH
radical cation . . . . . . . . . . . . . 261--265
Clifford E. Dykstra and
Richard A. Chiles and
Michael D. Garrett Recent computational developments with
the self-consistent electron pairs
method and application to the stability
of glycine conformers . . . . . . . . . 266--272
Li Tse-Tsai and
Shi Zheng-Wen and
Zhou Guo-Qiang and
Chou Kuo-Chen A semianalytic method for computing the
concentration distribution in
enzyme--substrate fast reaction systems 273--277
Hiroshi Tatewaki and
Yoshiko Sakai and
Sigeru Huzinaga A systematic preparation of new
contracted Gaussian-type orbital sets.
VII. MINI-3, MINI-4, MIDI-3, and MIDI-4
sets for transition metal atoms . . . . 278--286
Paul K. Weiner and
Peter A. Kollman AMBER: Assisted model building with
energy refinement. A general program for
modeling molecules and their
interactions . . . . . . . . . . . . . . 287--303
S. R. Cox and
D. E. Williams Representation of the molecular
electrostatic potential by a net atomic
charge model . . . . . . . . . . . . . . 304--323
Donald B. Boyd and
Kenny B. Lipkowitz Force field and self-consistent field
calculations on a trans coplanar
disulfide: Bis(2-pyrimidyl)disulfide . . 324--333
Philip George and
Mendel Trachtman and
Charles W. Bock A reassessment of some restricted
Hartree--Fock limit molecular energies
and an investigation of the
applicability of Ermler and Kern's
procedure for their estimation . . . . . 334--346
R. Pasternak and
G. Wagni\`ere Semiempirical spin--orbit coupling
calculations. I. Theory and method.
Benzophenone as a test case . . . . . . 347--355
Jayaraman Chandrasekhar and
Paul von Ragué Schleyer and
Karsten Krogh-Jespersen Carbodications. I. The structures and
energies of C$_4$H isomers . . . . . . . 356--360
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. M. Sapse and
A. Santoro An ab initio study of the guanidinium
fragments in tetrodotoxin and saxitoxin 363--367
Daniel L. Akins and
Arthur David Snider Model for diffusion-limited
electrochemiluminescence . . . . . . . . 368--375
W. J. Schneider and
J. J. Ladik On efficient integration techniques for
oscillatory integrals in periodic system
calculations . . . . . . . . . . . . . . 376--383
A. Y. Meyer Molecular mechanics of organic halides.
V. Conformational equilibria in solution 384--391
K. P. Krishnan Namboodiri and
S. Viswanathan and
R. Ganesan and
V. C. Jyothi Bhasu The electronic structure, spectra, and
reactivity of nitrophenols . . . . . . . 392--401
F. Zaera and
Isak Rusinek Monte Carlo simulation for inhomogeneous
chemical kinetics: Application to the
Belousov--Zhabotinskii reaction . . . . 402--409
Lother Schäfer and
C. Van Alsenoy and
J. N. Scarsdale and
V. J. Klimkowski and
J. D. Ewbank Ab initio studies of structural features
not easily amenable to experiment. 18.
Conformational analysis and molecular
structure of glycine methyl ester . . . 410--413
Carl W. David and
Elaine Eisler David Li$^+$F$^-$ in aqueous solution . . . . 414--415
Janet E. Del Bene Molecular orbital theory of the hydrogen
bond. 26. The hydration of uracil . . . 416--421
Janet E. Del Bene Molecular orbital theory of the hydrogen
bond. 27. Substituent effects in water:
4-R-pyrimidine complexes . . . . . . . . 422--432
L. P. Davis and
R. M. Guidry and
J. R. Williams and
M. J. S. Dewar and
H. S. Rzepa MNDO calculations for compounds
containing aluminum and boron . . . . . 433--445
V. Mom On the construction of self-avoiding
chains . . . . . . . . . . . . . . . . . 446--459
Michel Cotrait and
Marius Ptak Conformational energy calculation on the
neurotensin $c$-terminal pentapeptide
Arg--Pro--Tyr--Ile--Leu OH . . . . . . . 460--469
Gary Kemister and
Addy Pross and
Leo Radom and
Robert W. Taft A theoretical approach to substituent
effects. A comparison of the
isoelectronic BH, CH$_3$, and NH groups
and their interaction with substituents
in disubstituted benzenes . . . . . . . 470--477
G. L. Silver Space modification: an alternative
approach to chemistry problems involving
geometry . . . . . . . . . . . . . . . . 478--482
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Tae-Kyu Ha and
Urs P. Wild An ab initio CI calculation of the
triplet--triplet absorption spectrum of
naphthalene . . . . . . . . . . . . . . 1--5
Yoshiko Sakai and
Hiroshi Tatewaki and
Sigeru Huzinaga A systematic preparation of new
contracted Gaussian-type orbital sets.
VIII. MINI-1 and MIDI-1 sets for Ga
through Cd . . . . . . . . . . . . . . . 6--13
C. Kozmutza and
E. Kapuy and
M. A. Robb and
R. Daudel and
I. G. Csizmadia Theory of lone pairs. IV. Molecular ion
hole states of ten-electron hydrides.
Molecular ionization potentials and
proton affinities by direct SCF
calculations . . . . . . . . . . . . . . 14--22
Lars Carlsen On the OCS$_2$ singlet potential energy
surface . . . . . . . . . . . . . . . . 23--27
B. Mohar and
N. Trinajsti\'c On computation of the topological
resonance energy . . . . . . . . . . . . 28--36
George S. Handler and
Carl Trindle The imposition of linear constraints
upon eigenvalue problems . . . . . . . . 37--39
Ulrich Burkert and
Norman L. Allinger Pitfalls in the use of the torsion angle
driving method for the calculation of
conformational interconversions . . . . 40--46
George Brink and
Leslie Glasser Studies in hydrogen bonding: Association
within mixed dimers of water, methanol,
ammonia, and methylamine using the
empirical potential EPEN . . . . . . . . 47--52
C. Van Alsenoy and
J. N. Scarsdale and
Lothar Schäfer Ab initio studies of structural features
not easily amenable to experiment. 17.
The molecular structures of some
strained cyclic hydrocarbons and
estimates of their strain energies . . . 53--61
Theresa Julia Zielinski and
Michael R. Peterson and
Imre G. Csizmadia and
Robert Rein An ab initio study on the conformations
of protonated, neutral, and deprotonated
amidine . . . . . . . . . . . . . . . . 62--68
K. Balasubramanian An algorithm for the generation of
nuclear spin species and nuclear spin
statistical weights . . . . . . . . . . 69--74
K. Balasubramanian Computer generation of nuclear spin
species and nuclear spin statistical
weights . . . . . . . . . . . . . . . . 75--88
David Hall and
Paul John Lyons and
Nicola Pavitt and
John A. Trezise The conformation of malformin A . . . . 89--94
D. Bonchev and
D. Kamenski and
O. N. Temkin Graph theoretical classification and
coding of chemical reactions with a
linear mechanism . . . . . . . . . . . . 95--111
Timothy Clark Three-Electron bonds. II. SS and SCL
three-electron bonds . . . . . . . . . . 112--116
S. A. Burdick A quantum mechanical test of Diophantine
methods . . . . . . . . . . . . . . . . 117--124
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
G. A. Gallup Iterative calculation of eigenvalues and
eigenvectors of large, real matrix
systems with overlap . . . . . . . . . . 127--129
Donald D. Shillady and
David B. Talley Spherically symmetric axial Gaussian
lobe $3 d$ and $4 f$ orbitals . . . . . 130--134
F. P. Collis and
J. A. Schwarz Selectivity effects and
hydrocarbon-chain growth during
Fischer--Tropsch synthesis . . . . . . . 135--139
Michael C. Böhm and
Rolf Gleiter Koopmans' defects in metal group VIII
carbonyls --- a many-body approach . . . 140--153
Dieter Cremer Thermochemical data from ab initio
calculations. I. Estimation of SCF
energies for augmented basis sets and
Hartree--Fock limit energies . . . . . . 154--164
Dieter Cremer Thermochemical data from ab initio
calculations. II. Total correlation
energies, Schrödinger energies, and
theoretical heats of formation . . . . . 165--177
G. Favini and
M. Simonetta and
M. Sottocornola and
R. Todeschini Geometry and energy of overcrowded
ethylenes. II. Bornanylidene,
fenchylidene, and bifluorenylidene
derivatives . . . . . . . . . . . . . . 178--184
Ernst C. Hass and
Paul G. Mezey and
Suzanne R. Abrams Theoretical studies on ``acetylenic
zipper'' reaction intermediates . . . . 185--190
Klaus B. Wenzel Configuration interaction (CI):
Approximate inclusion of fourfold and
threefold excitations, an application of
knowledge engineering . . . . . . . . . 191--207
J. Milton Harris and
Steven G. Shafer and
S. D. Worley MINDO /3 Calculation of carbocation
heats of formation . . . . . . . . . . . 208--213
H. Bernhard Schlegel Optimization of equilibrium geometries
and transition structures . . . . . . . 214--218
George Brink and
Leslie Glasser Studies in hydrogen bonding: Association
within small clusters of water,
methanol, and ammonia molecules using
Jorgensen's intermolecular pair
potentials . . . . . . . . . . . . . . . 219--226
J. J. P. Stewart and
P. Császár and
P. Pulay Fast semiempirical calculations . . . . 227--228
Samuel P. McManus and
Maurice R. Smith and
Steven G. Shafer Evaluation of MINDO /3 calculated
structures. III. Saturated acyclic
compounds with chlorine, nitrogen,
oxygen, or sulfur . . . . . . . . . . . 229--233
Robert F. Hout Jr. and
Beverly A. Levi and
Warren J. Hehre Effect of electron correlation on
theoretical vibrational frequencies . . 234--250
Gernot Frenking and
Helmut Schwarz The calculated structures of the
C$_4$H$_8$NO$^+$ cations resulting from
the unimolecular gas-phase dissociation
(CH$_3$)$_2$NCOCH$_2$X$^{\cdot+}$
$\rightarrow$ C$_4$H$_8$NO$^+$ $+$
X$\cdot$(X\doublebondCL, NO$_2$) . . . . 251--259
Mark A. Benzel and
Clifford E. Dykstra An open-ended self-consistent field
method. A simulation of a molecular
orbital technique for small memory
computers . . . . . . . . . . . . . . . 260--264
D. E. Parry and
M. A. Whitehead Empirical penetration functions and
two-center electron repulsion integrals
for semiempirical calculations of
electronic structure . . . . . . . . . . 265--268
J. N. Scarsdale and
H. L. Sellers and
Lothar Schäfer and
Norman L. Allinger Ab initio studies of structural features
not easily amenable to experiment. 22.
Structural aspects of a long-chain
hydrocarbon ($n$-nonane) and a study of
the transferability of electronic
effects through C\bondC single bonds . . 269--272
John F. Garst Book Review: \booktitlePersonal
computers in chemistry, Peter Lykos,
ed., Wiley, New York, 1981, 262 pp. . . 273--273
Carl O. Trindle Book Review: \booktitleAn introduction
to PASCAL for scientists, James W.
Cooper (Wiley-Interscience, New York,
1981) . . . . . . . . . . . . . . . . . 273--273
Anonymous Announcement . . . . . . . . . . . . . . 274--274
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Peter Scharfenberg An improved method for the evaluation of
transition states . . . . . . . . . . . 277--282
Philip George and
Charles W. Bock and
Mendel Trachtman An ab initio study of the geometry,
energy, and selected force constants for
the three planar conformers of carbonic
acid, and the bicarbonate ion; and of
the energy for the reaction H$_2$O +
CO$_2$ $\rightarrow$ H$_2$CO$_3$ . . . . 283--296
B. F. Putnam and
L. L. Van Zandt Calculation of macromolecular force
constants . . . . . . . . . . . . . . . 297--304
B. F. Putnam and
L. L. Van Zandt Planar and nonplanar vibrations of
cytosine . . . . . . . . . . . . . . . . 305--316
Friedrich W. Biegler-könig and
Richard F. W. Bader and
Ting-Hua Tang Calculation of the average properties of
atoms in molecules. II . . . . . . . . . 317--328
Serafin Fraga A semiempirical formulation for the
study of molecular interactions . . . . 329--334
William L. Hase and
Daniel G. Buckowski Dynamics of ethyl radical decomposition.
II. Applicability of classical mechanics
to large-molecule unimolecular reaction
dynamics . . . . . . . . . . . . . . . . 335--343
James E. Boggs and
Frank Pang and
Péter Pulay Structures of some fluorinated benzenes
determined by ab initio computation . . 344--353
M. Spiekermann and
D. Bougeard and
B. Schrader Coupled calculations of vibrational
frequencies and intensities. III. IR and
Raman spectra of ethylene oxide and
ethylene sulfide . . . . . . . . . . . . 354--362
Günther W. Spitznagel and
Timothy Clark and
Jayaraman Chandrasekhar and
Paul von Ragué Schleyer Stabilization of methyl anions by
first-row substituents. The superiority
of diffuse function-augmented basis sets
for anion calculations . . . . . . . . . 363--371
M. Krauss and
W. J. Stevens and
P. S. Julienne Spin--orbit and dispersion energy
effects in XeF . . . . . . . . . . . . . 372--380
David Hall and
Nicola Pavitt and
Murray K. Wood The conformation of pithomycolide . . . 381--384
J. Almlöf and
K. Faegri Jr. and
K. Korsell Principles for a direct SCF approach to
LICAO--MO ab initio calculations . . . . 385--399
Eiji \=Osawa Mechanisms of conformational chirality
inversion in bicyclo[4.2.1]nonan-9-one
and bicyclo[4.2.2]decane as studied in
two-parametric torsional energy surfaces 400--406
Raymond J. Abraham and
Lee Griffiths and
Philip Loftus Approaches to charge calculations in
molecular mechanics . . . . . . . . . . 407--416
Philip M. Warner and
Stephen Peacock Strain energies of some bridgehead
olefins as calculated with the MM 2
force field . . . . . . . . . . . . . . 417--420
Milan Randi\'c On evaluation of the characteristic
polynomial for large molecules . . . . . 421--435
Donald R. Kelsey Orbital topology. III. Orbital mapping
of unsymmetrical molecules. A survey of
the thermal ring opening of
isoelectronically substituted
cyclobutenes and benzocyclobutenes . . . 436--444
W. S. Verwoerd MNDO calculations of silicon-containing
molecules . . . . . . . . . . . . . . . 445--450
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
M. Seel and
G. Del Re and
J. Ladik Quasi-one-dimensional systems and
localized defects: Some results of the
Green's matrix formalism . . . . . . . . 451--467
John A. Pople and
Michael J. Frisch and
Krishnan Raghavachari and
Paul V. R. Schleyer The structure and stability of the
acetylene dication . . . . . . . . . . . 468--470
Gordon M. Crippen Conformational analysis by energy
embedding . . . . . . . . . . . . . . . 471--476
Theresa Julia Zielinski and
Raymond Alcide Poirier and
Michael Roy Peterson and
Imre G. Csizmadia Conformational study of protonated,
neutral, and deprotonated formamide . . 477--485
P. Bischof and
G. Friedrich Thermodynamical properties and
structural data of radicals calculated
by MNDO--UHF . . . . . . . . . . . . . . 486--494
Chistopher Glidewell and
Colin Thomson The structure and acid--base properties
of methyl and silyl amines and
phosphines: an ab-initio SCF study . . . 495--506
R. Lochmann and
Th. Weller and
D. Deininger An improved description of lone pairs by
a modified PCILO method . . . . . . . . 507--511
Charles W. Bock and
Mendel Trachtman and
Philip George An ab initio study of the relationship
between the O H bond length and the
harmonic and anharmonic stretching force
constants for planar molecules
containing C OH, N OH, and O OH groups 512--524
Robert H. Kincaid and
Harold A. Scheraga Acceleration of convergence in Monte
Carlo simulations of aqueous solutions
using the Metropolis algorithm.
Hydrophobic hydration of methane . . . . 525--547
Dennis J. Bellville and
Ronald Chelsky and
Nathan L. Bauld A nonelectrocyclic path from the
cyclobutene cation radical to the
1,3-butadiene cation radical . . . . . . 548--551
T. J. Tseng and
M. A. Whitehead Localized molecular orbital energies
within the CNDO /BW formulation . . . . 552--555
P. Pulay Improved SCF convergence acceleration 556--560
Ross H. Nobes and
William R. Rodwell and
Leo Radom The 6-31 G$^{++}$ basis set: an
economical basis set for correlated
wavefunctions . . . . . . . . . . . . . 561--564
Ikchoon Lee and
Young Gu Cheun and
Kiyull Yang Ab-initio studies on $\pi$-nonbonded and
through-bonds interactions in
$n$-alkanes, $n$-alkyl radicals, and
polymethylene diradicals . . . . . . . . 565--570
Karsten Krogh-Jespersen Electronic states and barriers to
internal rotation in silaallenes . . . . 571--579
János Bendl and
Ernö Pretscn Conformation analysis of small molecules
with PCILO methods . . . . . . . . . . . 580--587
David Hall and
K. Barry Sexton A molecular packing analysis of some
ferrous porphyrin complexes . . . . . . 588--592
Gianfranco La Manna and
Eduardo Venuti Computational study on the interaction
of water with 2- and 3-hydroxypyridine
and the corresponding pyridones . . . . 593--602
David H. Wertz Book Review: \booktitleDistance geometry
and conformational calculations, G. M.
Crippen. Research Studies Press,
Chichester, New York, 1981, 58 pp. . . . 603--603
John F. Garst Book Review: \booktitleComputational
chemistry, An introduction to numerical
analysis, A. C. Norris, Wiley, New York,
1981, 454 pp. Price: \$46.95} . . . . . 604--604
Sanibel Symposia Announcements . . . . . . . . . . . . . 605--605
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Colin Thomson and
Christopher Glidewell An ab initio study of the relative
stabilities of the isomers of
CH$_2$N$_2$ and SiH$_2$N$_2$ . . . . . . 1--8
Christopher Glidewell and
Colin Thomson Koopmans' theorem ionization potentials
of methyl and silyl halides,
chalcogenides, amines, and phosphines:
an ab initio SCF study . . . . . . . . . 9--14
M. Eisenstein and
F. L. Hirshfeld Substituent effects on the charge
density in the formyl group . . . . . . 15--22
J. V. Knop and
K. Szymanski and
\vZ. Jeri\vcevi\'c and
N. Trinajsti\'c Computer enumeration and generation of
benzenoid hydrocarbons and
identification of bay regions . . . . . 23--32
J. Fernández Rico and
J. M. Garcia De La Vega and
J. I. Fernández Alonso and
P. Fantucci Restricted Hartree--Fock approximation.
I. Techniques for the energy
minimization . . . . . . . . . . . . . . 33--40
J. Fernández Rico and
M. Paniagua and
J. I. Fernández Alonso and
P. Fantucci Restricted Hartree--Fock approximation.
II. Computational aspects of the direct
minimization procedure . . . . . . . . . 41--47
G. D. Zeiss and
M. A. Whitehead Comparison of RHF, NDDO, and MOM
molecular one-electron expectation
values calculated using weighted and
unweighted STO--NG($\omega$) basis
functions . . . . . . . . . . . . . . . 48--52
B. A. Hess Jr. and
L. J. Schaad and
C. S. Ewig and
P. \vCársky Ab initio studies on calicene . . . . . 53--57
M. R. Titchener and
R. M. Stimpfle Digital emulation of analog computer
techniques for the solution of kinetic
systems . . . . . . . . . . . . . . . . 58--67
L. Herzig and
A. M. Sapse and
G. Snyder Ab initio studies of a proposed
mechanism for $N$-nitrosamine formation 68--72
Milan Randi\'c Symmetry properties of chemical graphs.
V. Internal rotation in
XY$\cdot_3$XY$\cdot_2$XY$_3$ . . . . . . 73--83
Michael J. S. Dewar and
Michael L. McKee Ground states of molecules. 56. MNDO
calculations for molecules containing
sulfur . . . . . . . . . . . . . . . . . 84--103
Alfredo E. Bruno and
Ronald P. Steer and
Paul G. Mezey The thioketone--enethiol tautomerism of
aliphatic thiocarbonyls: an ab initio
study . . . . . . . . . . . . . . . . . 104--109
Malcom Bersohn A fast algorithm for calculation of the
distance matrix of a molecule . . . . . 110--113
Peter B. D. De La Mare and
David Hall and
Nicola Pavitt A study by molecular mechanics of the
geometric isomers of benzene
hexachloride, benzene tetrachloride, and
naphthalene tetrachloride . . . . . . . 114--122
Kenny Lipkowitz Book Review: \booktitleProgress in
theoretical organic chemistry, volume 3,
L. Radom et al. Elsevier, New York,
1982. Price: \$103} . . . . . . . . . . 123--123
R. Bruce King Announcement . . . . . . . . . . . . . . 124--124
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
M. Krauss and
W. J. Stevens Electronic structure of UH, UF, and
their ions . . . . . . . . . . . . . . . 127--135
Hanno Essén On the general transformation from
molecular geometric parameters to
Cartesian coordinates . . . . . . . . . 136--141
Per N. Skancke Divinylketone: Conformational
preferences. Molecular geometry and
vibrational force field in the ground
state . . . . . . . . . . . . . . . . . 142--149
G. D. Zeiss and
M. A. Whitehead Standard deviation in reduced errors
(SDRE): a criterion to assess the
relative overall quality of approximate
wavefunctions . . . . . . . . . . . . . 150--153
J. Rys and
M. Dupuis and
H. F. King Computation of electron repulsion
integrals using the Rys quadrature
method . . . . . . . . . . . . . . . . . 154--157
Michael J. S. Dewar and
Henry S. Rzepa Ground states of molecules. 53. MNDO
calculations for molecules containing
chlorine . . . . . . . . . . . . . . . . 158--169
David M. Bishop and
Alain Cartier Dipole polarizability derivatives
calculated by the Kirkwood method . . . 170--174
A. S. N. Murthy and
Shoba Ranganathan The use of CNDO/force and compliance
constant methods in evaluating quadratic
potential functions of carbonyl and
formyl fluorides . . . . . . . . . . . . 175--180
Ann Strömberg and
Odd Gropen and
Ulf Wahlgren Gaussian basis sets for the fourth-row
main group elements, In--Xe . . . . . . 181--186
Bernard R. Brooks and
Robert E. Bruccoleri and
Barry D. Olafson and
David J. States and
S. Swaminathan and
Martin Karplus CHARMM: a program for macromolecular
energy, minimization, and dynamics
calculations . . . . . . . . . . . . . . 187--217
Hafez Kobeissi and
Mounzer Dagher and
Mahmoud Korek and
Ahmad Chaalan A new treatment of the
vibration--Rotation eigenvalue problem
for a diatomic molecule . . . . . . . . 218--225
Janet E. Del Bene Molecular orbital theory of the hydrogen
bond. XXX. Water-cytosine complexes . . 226--233
Toshikazu Takada and
Michel Dupuis and
Harry F. King Molecular symmetry. IV. The coupled
perturbed Hartree--Fock method . . . . . 234--240
William J. Pietro and
Warren J. Hehre Molecular orbital theory of the
properties of inorganic and
organometallic compounds. 3. STO-3G
basis sets for first- and second-row
transition metals . . . . . . . . . . . 241--251
Hanspeter Huber and
Zdzis\law Latajka Proton and lithium cation affinities
calculated with floating orbital
geometry optimization (FOGO) . . . . . . 252--259
P. Palmieri and
G. Poggi and
J. Vrbancich Electronic optical activity of
(-)-$\alpha$-phellandrene . . . . . . . 260--266
Michael I. Davis and
M. Lawrence Ellzey Jr. A technique for determining the symmetry
properties of molecular graphs . . . . . 267--275
Robert F. Hout Jr. and
William J. Pietro and
Warren J. Hehre Orbital photography . . . . . . . . . . 276--282
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
B. Thimme Gowda and
Sidney W. Benson Energetics and structure of the hydrated
gaseous halide anions . . . . . . . . . 283--293
Timothy Clark and
Jayaraman Chandrasekhar and
Günther W. Spitznagel and
Paul von Ragué Schleyer Efficient diffuse function-augmented
basis sets for anion calculations. III.
The 3-21+G basis set for first-row
elements, Li--F . . . . . . . . . . . . 294--301
K. Balasubramanian Computer generation of the symmetry
elements of nonrigid molecules . . . . . 302--307
Katarina Byström Molecular mechanics studies of
enthalpies of formation and strain
energies of azoxyalkanes . . . . . . . . 308--312
Peter H. Berens and
Kent R. Wilson Molecular mechanics with an array
processor . . . . . . . . . . . . . . . 313--332
Andrezej Sawaryn and
Bernd Leps and
Hans Bradaczek Energetics of the neighbor exclusion
model of intercalation . . . . . . . . . 333--336
Philip Phillips and
Ernest R. Davidson Theory of the radiative lifetime of the
$^3$B$_1$ state of SO$_2$ . . . . . . . 337--344
Theresa Julia Zielinski Uracil--4-Hydroxyuracil tautomerism
revisited . . . . . . . . . . . . . . . 345--349
M. Klobukowski Nonrelativistic and quasirelativistic
model potential calculations on AgH and
Ag$_2$ . . . . . . . . . . . . . . . . . 350--361
R. Sanjeevi and
R. Nagarajan and
V. Sri Ram Multicollinearity and some applications
in biological chemistry . . . . . . . . 362--365
Kenneth J. Miller and
Paul Kowalczyk and
Wolfgang Segmuller and
George Walker Interactions of molecules with nucleic
acids. VII. Evaluation and presentation
of steric contours and molecules in
bonding sites . . . . . . . . . . . . . 366--378
Charles Bock and
Mendel Trachtman and
Ann Schmiedekamp and
Philip George and
Tin S. Chin Intramolecular interaction effects and
the structure of N$_2$OS and N$_2$O$_2$:
an ab initio study . . . . . . . . . . . 379--389
Nohad Gresh A theoretical study of the interaction
of monomethylammonium with
double-stranded oligonucleotides . . . . 390--398
Norman L. Allinger and
Heather L. Flanagan Isotope effects in molecular mechanics
(MM 2). Calculations deuterium compounds 399--403
Timothy Clark Three-electron bonds. III. Phosphorus
and chlorine $\sigma$* radical cations 404--409
Karl Jug and
Gerhard Hahn Properties of excited states of aromatic
rings containing nitrogen . . . . . . . 410--418
Theresa Julia Zielinski and
Raymond Alcide Poirier and
Michael Roy Peterson and
Imre G. Csizmadia A water-mediated tautomerism mechanism
in formamide and amidine. An ab initio
study . . . . . . . . . . . . . . . . . 419--427
Frank A. A. M. De Leeuw and
Cornelis Altona Computer-assisted pseudorotation
analysis of five-membered rings by means
of proton spin--spin coupling constants:
Program PSEUROT . . . . . . . . . . . . 428--437
Frank A. A. M. De Leeuw and
Aart A. Van Beuzekom and
Cornelis Altona Through-Space effects on vicinal proton
spin--spin coupling constants mediated
via hetero atoms: Nonequivalence of cis
couplings in five-membered rings . . . . 438--448
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Tetsuro Oie and
Gilda H. Loew and
Stanley K. Burt and
Robert D. Macelroy Ab initio study of catalyzed and
uncatalyzed amide bond formation as a
model for peptide bond formation:
Ammonia-Glycine reactions . . . . . . . 449--460
C. M. Venkatachalam and
D. W. Urry Theoretical conformational analysis of
the Gramicidin a transmembrane channel.
I. Helix sense and energetics of
head-to-head dimerization . . . . . . . 461--469
Stephen M. Adams and
Shelton Bank Calculations on the diphenylmethyl anion 470--481
Paul G. Mezey and
Ernst-C. Hass The propagation of basis-set error and
geometry optimization in ab initio
calculations. II. Correlation between
the balance of Gaussian basis sets and
calculated molecular properties . . . . 482--487
Chia-Chung Chen and
Marye Anne Fox Reaction path calculations for the
interaction of the ethylene radical
cation with triplet oxygen . . . . . . . 488--493
V. J. Klimkowski and
J. N. Scarsdale and
Lothar Schäfer Ab initio studies of structural features
not easily amenable to experiment. 25.
Conformational analysis of methyl
propanoate and comparison with the
methyl ester of glycine . . . . . . . . 494--498
Robert F. Hout Jr. and
Beverly A. Levi and
Warren J. Hehre A method for the calculation of
normal-mode vibrational frequencies
using symmetry coordinates. Application
to the calculation of secondary
deuterium isotope effects on
carbocations . . . . . . . . . . . . . . 499--505
W. A. Sokalski and
P. C. Hariharan and
Joyce J. Kaufman Guidelines for development of basis sets
for the first-order intermolecular
interaction energy calculations . . . . 506--512
A. C. Hopkinson and
M. A. McKinney and
M. H. Lien A theoretical study of
$\alpha$-substituted isopropyl and
cyclopropyl anions . . . . . . . . . . . 513--523
Dale Spangler and
Ian Henderson Williams and
Gerald M. Maggiora Determination and characterization of a
transition structure for
water--formaldehyde addition . . . . . . 524--541
Michael J. S. Dewar and
Eamonn Healy Ground states of molecules. 64. MNDO
calculations for compounds containing
bromine . . . . . . . . . . . . . . . . 542--551
D. J. Mullally and
J. W. McIver Jr. Faster finite-difference calculations of
molecular properties . . . . . . . . . . 552--555
R. L. Brown Counting of resonance structures for
large benzenoid polynuclear hydrocarbons 556--562
Tse-Chiang Chang Orbital relaxation in the Rydberg series
of the lithium atom. An excited state
SCF calculation . . . . . . . . . . . . 563--566
R. Bonaccorsi and
R. Cimiraglia and
J. Tomasi Ab initio evaluation of absorption and
emission transitions for molecular
solutes, including separate
consideration of orientational and
inductive solvent effects . . . . . . . 567--577
J. Waite and
M. G. Papadopoulos Extended basis CNDO calculations of
linear and nonlinear electric
susceptibilities of some molecular
dianions and carbonions using coupled
Hartree--Fock perturbation theory . . . 578--584
Haruo Hosoya and
Noriko Ohkami Operator technique for obtaining the
recursion formulas of characteristic and
matching polynomials as applied to
polyhex graphs . . . . . . . . . . . . . 585--593
George P. Ford and
John D. Scribner MNDO calculations of proton and
methyl-and ethyl-cation affinities of
neutral carbon, nitrogen, and oxygen
bases . . . . . . . . . . . . . . . . . 594--604
Kenny Lipkowitz Book Review: \booktitleMolecular
mechanics, by Ulrich Burkert and Norman
L. Allinger, published by the American
Chemical Society, 1982. 339 pages,
\$64.95} . . . . . . . . . . . . . . . . 605--605
Anonymous The 1984 Florida Coast Sanibel
Symposium, Sheraton Palm Coast Resort
Inn, Florida, March 1--15, 1984 . . . . 606--606
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Christopher Glidewell and
Colin Thomson Ab initio calculations on the effect of
different basis sets and electron
correlation on the transition state for
the reactions HNC $\rightleftharpoons$
HCN and BCN $\rightleftharpoons$ BNC . . 1--10
Alfred Karpfen and
Anton Beyer Ab initio studies on polymers. VI.
Torsional potential in regular
polyethylene chains . . . . . . . . . . 11--18
Alfred Karpfen and
Anton Beyer Ab initio studies on polymers. VII.
Polyoxymethylene . . . . . . . . . . . . 19--23
F. S. Kuhl and
G. M. Crippen and
D. K. Friesen A combinatorial algorithm for
calculating ligand binding . . . . . . . 24--34
N. Colin Baird MNDO study of catenated sulfur: the
molecules and ions S$_3$ to S$_8$ . . . 35--43
Raymond A. Bair and
Thomas H. Dunning Jr. Quantum chemistry with an attached
processor . . . . . . . . . . . . . . . 44--55
S. Ehrenson Solvent dielectric attenuation of
substituent effects. Dependence on
boundary representation in prolate
spheroidal cavity models . . . . . . . . 56--63
C. M. Venkatachalam and
D. W. Urry Theoretical analysis of gramicidin A
transmembrane channel. II. Energetics of
helical librational states of the
channel . . . . . . . . . . . . . . . . 64--71
John T. Egan and
Robert D. MacElroy Calculating the electrostatic potential
of molecular models with separate
evaluations by conventional, vector, and
array processors . . . . . . . . . . . . 72--83
H. Kondo and
H. H. Jaffé and
H. Y. Lee and
William J. Welsh Geometry optimization using symmetry
coordinates . . . . . . . . . . . . . . 84--88
Kenneth J. Miller and
Paul J. Kowalczyk Interactions of molecules with nucleic
acids. IX. Evaluation and presentation
of electrostatic contours on a steric
surface with the removal of hidden lines 89--103
Joaquin Cortés and
Heinrich Puschmann and
Eliana Valencia On computationally adjusting the Hill
equation of adsorption . . . . . . . . . 104--112
Anonymous Announcement . . . . . . . . . . . . . . 113--113
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
S. G. Lieb and
W. L. Perry and
J. W. Bevan Theoretical development of a Gaussian
potential function in the description of
the radial portion of isotropic bending
vibrations . . . . . . . . . . . . . . . 115--121
V. J. Klimkowski and
P. Van Nuffel and
L. Van Den Enden and
C. Van Alsenoy and
H. J. Geise and
J. N. Scarsdale and
Lothar Schäfer Ab initio studies of structural features
not easily amenable to experiment. 30.
Conformational analysis and molecular
structures of propanal and butanal . . . 122--128
U. Chandra Singh and
Peter A. Kollman An approach to computing electrostatic
charges for molecules . . . . . . . . . 129--145
Jan Andzelm and
Mariusz K\lobukowski and
El\.zbieta Radzio-Andzelm Compact contracted Gaussian-type basis
sets for halogen atoms. Basis-set
superposition effects on molecular
properties . . . . . . . . . . . . . . . 146--161
Carl Trindle Microcomputer-aided instruction and
research in group theory . . . . . . . . 162--169
Clifford E. Felder and
Abraham Shanzer and
Shneior Lifson Initial conformations of macrocyclic
compounds with rotational symmetry
generated from a molecular fragment . . 170--174
V. J. Klimkowski and
Lothar Schäfer and
Robert K. Bohn Ab initio studies of structural features
not easily amenable to experiment. 32.
Conformational analysis and molecular
structures of isopropyl and ethyl
formate and comparison with
spectroscopic data . . . . . . . . . . . 175--181
Janos Szamosi and
Z. A. Schelly Treatment of multiexponential decay data
by the method of zero determinants . . . 182--185
Janos Szamosi and
Sandor Kristyan Experimental mathematics. I.
Computational study on the limit cycle
behavior of a two-dimensional chemical
oscillator . . . . . . . . . . . . . . . 186--189
Choi Chuck Lee and
Ernst C. Hass and
Craig A. Obafemi and
Paul G. Mezey A theoretical study on the protonation
of cycloalkanes C$_n$H$_{2n}$ ($n = 3$
to $6$) . . . . . . . . . . . . . . . . 190--196
Kenneth B. Wiberg Group equivalents for converting ab
initio energies to enthalpies of
formation . . . . . . . . . . . . . . . 197--199
James Kao and
Jeffrey I. Seeman Conformational analysis of allylamine.
An ab initio molecular orbital study . . 200--206
G. D. Zeiss and
M. A. Whitehead Comparison of the RHF, NDDO, and MOM
molecular one-electron expectation
values calculated using minimum basis
sets with Slater, Burns, Clementi, and
BLMO exponents . . . . . . . . . . . . . 207--215
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Ikchoon Lee and
Jeoung Ki Cho and
Bon-Su Lee Determination of reactivity by MO
theory. 27. Molecular orbital study of
the gas-phase decarboxylation of
but-3-enoic acid . . . . . . . . . . . . 217--224
R. D. Tewari and
P. C. Mishra A directing effect of $n$--$\pi^*$
transitions on electronic charges . . . 225--229
Santiago Olivella and
Felix Urpi and
Jaume Vilarrasa Evaluation of MNDO calculated proton
affinities . . . . . . . . . . . . . . . 230--236
Richard D. Gilliom A computational study of the reaction of
methane with methyl radical . . . . . . 237--240
D. Theodore Baldwin and
Wayne L. Mattice and
Richard D. Gandour Molecular mechanics assessment of the
configurational statistics of
polyoxyethylene . . . . . . . . . . . . 241--247
Camillo Tosi A quantum mechanical study of the
equilibrium between 1,4- and
1,6-dialkylcyclooctatetraenes . . . . . 248--251
Lars-Olof Pietilä and
Kjeld Rasmussen A program for calculation of crystal
conformations of flexible molecules
using convergence acceleration . . . . . 252--260
S. H. M. Nilar and
Serafin Fraga Molecular associations: Values of the
expansion parameters for new classes of
atoms . . . . . . . . . . . . . . . . . 261--262
R. Cimiraglia and
M. Persico and
J. Tomasi and
O. P. Charkin Electron correlation and relative
energetic characteristics of complex
hydrides of light elements. I.
Beryllohydrides . . . . . . . . . . . . 263--271
W. F. van Gunsteren and
H. J. C. Berendsen and
F. Colonna and
D. Perahia and
J. P. Hollenberg and
D. Lellouch On searching neighbors in computer
simulations of macromolecular systems 272--279
P. \vCársky and
B. A. Hess Jr. and
L. J. Schaad Use of molecular symmetry in
two-electron integral transformation: an
MP 2 program compatible with HONDO 5 . . 280--287
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Anonymous Preface . . . . . . . . . . . . . . . . 290--290
Mark Froimowitz and
P. Salva and
G. J. Hite and
G. Gianutsos and
P. Suzdak and
R. Heyman Conformational properties of $\alpha$-
and $\beta$-azabicyclane opiates. The
effect of conformation on
pharmacological activity . . . . . . . . 291--298
A. Y. Meyer Remarks on the molecular mechanical
calculations of functionalized
hydrocarbons . . . . . . . . . . . . . . 299--306
Petko M. Ivanov and
Eiji \=Osawa Remarks on the analysis of torsional
energy surfaces of cycloheptane and
cyclooctane by molecular mechanics . . . 307--313
B. van de Graaf and
J. M. A. Baas The Lagrange multiplier method for
manipulating geometries. Implementation
and applications in molecular mechanics 314--321
G. Delgado-Barrio and
P. Villarreal and
P. Mareca and
J. A. Beswick Vibrational predissociation of the van
der Waals complex
Ne\dottedbondI$_2$(B$3\Pi$). A
quasiclassical approach . . . . . . . . 322--325
Leif Nòrskov-Lauritsen and
Norman L. Allinger A molecular mechanics treatment of the
anomeric effect . . . . . . . . . . . . 326--335
Remo A. Masut and
Joseph N. Kushick The molecular mechanics of valinomycin.
I. Energy minimization calculations on
the uncomplexed ionophore . . . . . . . 336--342
Giorgio Favini and
Giorgio Moro and
Roberto Todeschini and
Massimo Simonetta Conformational studies of octalene and
its benzo-derivatives . . . . . . . . . 343--348
Jean-Marie André and
Daniel P. Vercauteren and
Joseph G. Fripiat Electron density and related properties
in stereoregular polymers and
biopolymers . . . . . . . . . . . . . . 349--352
W. L. Perry A monotone iterative technique for
solution of $p$th order ($p < 0$)
reaction--diffusion problems in
permeable catalysis . . . . . . . . . . 353--357
Michael J. S. Dewar and
Eamonn F. Healy and
James J. P. Stewart Ground states of molecules. 67. MNDO
Calculations for compounds containing
iodine . . . . . . . . . . . . . . . . . 358--362
Richard Lavery and
Krystyna Zakrzewska and
Alberte Pullman Optimized monopole expansions for the
representation of the electrostatic
properties of the nucleic acids . . . . 363--373
Shigeru Ikuta Ab initio MO calculations on the
acidities of water and methanol, and
hydrogen bond energies of the conjugate
ions with a water molecule . . . . . . . 374--380
Janet E. Del Bene Geometry, basis set, and correlation
energy dependence of computed
protonation energies of imino bases . . 381--386
K. Balasubramanian Computer generation of the
characteristic polynomials of chemical
graphs . . . . . . . . . . . . . . . . . 387--394
Charles W. Bock and
Philip George and
Mendel Trachtman Rotation about the C N bond in
2-aza-1,3-butadiene and the N N bond in
2,3-diaza-1,3 butadiene: a molecular
orbital study . . . . . . . . . . . . . 395--410
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Jill E. Gready The value of the $\pi$-bond order--bond
length relationship in geometry
prediction and chemical bonding
interpretation . . . . . . . . . . . . . 411--426
N. Mercau and
R. Aroca and
E. A. Robinson and
J. Aron and
J. Bunnell and
T. A. Ford Molecular vibrational constants of some
simple polyatomic molecules. Methyl,
silyl, and germyl halides . . . . . . . 427--440
David Hall and
Nicola Pavitt An appraisal of molecular force fields
for the representation of polypeptides 441--450
K. Siam and
V. J. Klimkowski and
J. D. Ewbank and
Lothar Schäfer and
C. Van Alsenoy Ab initio studies of structural features
not easily amenable to experiment. 38.
Structural and conformational
investigations of propanoic,
2-methylpropanoic, and butanoic acid . . 451--456
M. A. Leugers and
C. J. Seliskar A rotation--torsion vibronic band
contour program . . . . . . . . . . . . 457--465
Theresa Julia Zielinski and
Raymond Alcide Poirier Examination of formamide, formamidic
acid, amidine dimers, and the double
proton transfer transition states
involving these dimers . . . . . . . . . 466--470
A. K. Rappé Vectorization of quantum chemical
algorithms: MC--SCF procedures . . . . . 471--479
Michael J. S. Dewar and
Marye Anne Fox and
Kay A. Campbell and
Chia-Chung Chen and
James E. Friedheim and
Mary K. Holloway and
Shi Choon Kim and
Phillip B. Liescheski and
Ali M. Pakiari and
Tze-Pei Tien and
Eve G. Zoebisch Calculation of energies of excited
states using MNDO . . . . . . . . . . . 480--485
A. J. Hopfinger and
R. A. Pearlstein Molecular mechanics force-field
parameterization procedures . . . . . . 486--499
Charles W. Bauschlicher Jr. On the calculation of transition moments
between states described in different
orbital basis . . . . . . . . . . . . . 500--505
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Mark Froimowitz and
Peter Kollman A study of the biologically active
conformers for prodine opiates and their
derivatives . . . . . . . . . . . . . . 507--516
V. J. Klimkowski and
P. Pulay and
J. D. Ewbank and
D. C. McKean and
Lothar Schäfer Critical comparison of the ab initio and
spectroscopic methyl-C\bondH bond length
difference in acetyl compounds,
CH$_3$C(\doublebondO)X . . . . . . . . . 517--522
Mihaly Mezei and
David L. Beveridge Generic solvent sites in a crystal . . . 523--527
Ahmed A. Hasanein The ground state potential energy
surface of methyl fluoride dimer . . . . 528--534
J. M. André and
D. P. Vercauteren and
V. P. Bodart and
J. G. Fripiat Ab initio calculations of the electronic
structure of helical polymers . . . . . 535--547
Gordon M. Crippen Conformational analysis by scaled energy
embedding . . . . . . . . . . . . . . . 548--554
Karl Jug A unified treatment of valence and bond
order from density operators . . . . . . 555--561
Raymond J. Abraham and
Brian Hudson Approaches to charge calculations in
molecular mechanics. 2 Resonance effects
in conjugated systems . . . . . . . . . 562--570
Helena Dodziuk Classical conformational analysis of
strained organic molecules. I. $[l, m,
n]$ Propellanes with $l, m, n$ equal to
$2$, $3$, and $4$ . . . . . . . . . . . 571--575
Mounzer Dagher and
Hafez Kobeissi On the diatomic vibration--rotation
eigenvalue equation: Highly accurate
results for high levels . . . . . . . . 576--580
C. Raychaudhury and
S. K. Ray and
J. J. Ghosh and
A. B. Roy and
S. C. Basak Discrimination of isomeric structures
using information theoretic topological
indices . . . . . . . . . . . . . . . . 581--588
Peter R. Taylor Analytical MCSCF energy gradients:
Treatment of symmetry and CASSCF
applications to propadienone . . . . . . 589--597
Jimmy W. Viers and
John C. Schug and
Michael D. Stovall and
Jeffrey I. Seeman MNDO study of reaction pathways for
S$_N$2 reactions. Menschutkin reaction
potential energy surfaces . . . . . . . 598--605
Ikchoon Lee and
Eun Sook Han and
Jae Young Choi A MINDO /3 study of the
hetero-Diels--Alder reaction . . . . . . 606--611
Eric Magnusson Substituent effects in second-row
molecules: Basis set performance in
calculations of normal valency
phosphorus and sulfur compounds . . . . 612--628
Ovanes Mekenyan and
Danail Bonchev and
Alexandru T. Balaban Unique description of chemical
structures based on hierarchically
ordered extended connectivities (HOC
procedures). V. New topological indices,
ordering of graphs, and recognition of
graph similarity . . . . . . . . . . . . 629--639
T. T. Nguyen and
P. N. Raychowdhury and
D. D. Shillady Application of an ion-fitted
pseudopotential to HF, H$_2$O, NH$_3$,
BeO, and HCl in a Gaussian lobe basis 640--649
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
A. Y. Meyer and
F. R. F. Forrest Towards the convergence of
molecular-mechanical force fields . . . 1--4
U. Chandra Singh and
Peter Kollman Energy component analysis calculations
on neutral atom \ldots base interactions 5--8
J. Dreux and
P. Lhoste and
M. Moreau and
J. Royer Studies of a proposed mechanism for the
reaction between 2H-pyran-2-ones and
organomagnesium compounds . . . . . . . 9--12
Lawrence B. Harding and
Walter C. Ermler Polyatomic, anharmonic,
vibrational--rotational analysis.
Application to accurate ab initio
results for formaldehyde . . . . . . . . 13--27
Gilles Klopman and
Krishnan Namboodiri and
Melvin Schochet Simple method of computing the partition
coefficient . . . . . . . . . . . . . . 28--38
F. J. Olivares Del Valle and
S. Tolosa and
A. Lopez Piñeiro and
A. Requena Ab initio calculations of intermolecular
potentials. The ground state of the Ar
H$_2$ van der Waals molecule . . . . . . 39--45
James E. Boggs and
Zefu Niu Ab initio calculation of amine
out-of-plane angles . . . . . . . . . . 46--55
W. Lees and
S. Manoli and
M. A. Whitehead The $\alpha$ and $\alpha$ parameters for
spin polarized Hartree--Fock--Slater
calculations . . . . . . . . . . . . . . 56--60
Lothar Schäfer and
V. J. Klimkowski and
C. Van Alsenoy and
J. D. Ewbank and
J. N. Scarsdale Ab initio studies of structural features
not easily amenable to experiment. 42.
Molecular geometries and conformational
analysis of methylbutanoate . . . . . . 61--67
Beverley G. Eatock and
William L. Waltz and
Paul G. Mezey Ab initio SCF MO calculations on the
reactions of hydroxyl radical with
imidazole and monoprotonated imidazole 68--75
A. Streitwieser Jr. Book Review: \booktitleAb initio
molecular orbital calculations for
chemists, by W. G. Richards and D. L.
Cooper, 2nd ed., Clarendon, Oxford, 1983 76--76
L. A. Carreira Book Review: \booktitleMinicomputer in
the laboratory, by James W. Cooper,
Wiley, New York, 1983, 381 pp. Price:
\$29.00} . . . . . . . . . . . . . . . . 76--77
Richard Cramer Book Review: \booktitleLogic and
combinational algorithms for drug
design, by V. E. Golender and A. B.
Rosenblit, John Wiley, New York, 289 pp.
\$63.95 (1984)} . . . . . . . . . . . . 77--77
Anonymous Announcement . . . . . . . . . . . . . . 78--78
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Ikchoon Lee and
Bon-Su Lee and
Jae Young Choi Theoretical study of the gas-phase
reaction of hydrogen isocyanate with
water . . . . . . . . . . . . . . . . . 79--87
P. J. A. Ruttink and
M. M. M. Van Schaik On the use of perturbation theory
corrections to numerically selected
MRDCI calculations . . . . . . . . . . . 88--92
B. Thimme Gowda and
B. S. Sherigara and
Sidney W. Benson Potential functions for alkali halide
molecules . . . . . . . . . . . . . . . 93--107
Mario A. Natiello and
Héctor F. Reale and
Jorge A. Medrano A generalized formalism of the quantum
theory of valence and bonding . . . . . 108--115
Shigeru Ikuta Theoretical study of the relative
stabilities of H$^+$ (X)$_2$ and H$^+$
(X)$_3$ conformers and their clustering
energies: X CO and N$_2$ . . . . . . . . 116--121
Ramamani Ramaraj and
K. Balasubramanian Computer generation of matching
polynimials of chemical graphs and
lattices . . . . . . . . . . . . . . . . 122--141
Carol M. Kirkpatrick and
Dennis S. Marynick Localized molecular orbital studies of
transition metal complexes. II: Simple
$\pi$-accepting ligands . . . . . . . . 142--147
Remo A. Masut and
Joseph N. Kushick The molecular mechanics of valinomycin.
II: Comparative studies of alkali ion
binding . . . . . . . . . . . . . . . . 148--155
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Mustafa R. Ibrahim and
Paul von Ragué Schleyer Atom equivalents for relating ab initio
energies to enthalpies of formation . . 157--167
Paul Redfern and
Steve Scheiner Effects of alkylation upon the proton
affinities of nitrogen and oxygen bases 168--172
Raymond J. Abraham and
Brian Hudson Charge calculations in molecular
mechanics. III: Amino acids and peptides 173--181
Per E. M. Siegbahn An investigation of NO$_3$ as a possible
intermediate in the oxidation of nitric
oxide . . . . . . . . . . . . . . . . . 182--188
Gernot Frenking and
Wolfram Koch and
Michael Schaale Ab initio investigation of the potential
energy surfaces of C$_2$H$_2$F$_2$ and
C$_2$H$_2$F$_2^+$ . . . . . . . . . . . 189--199
Reinhart Ahlrichs and
Hans-Joachim Böhm and
Claus Ehrhardt and
Peter Scharf and
Heinz Schiffer and
Hans Lischka and
Michael Schindler Implementation of an electronic
structure program system on the CYBER
205 . . . . . . . . . . . . . . . . . . 200--208
Mary M. Gilbert and
Jack J. Donn and
Martha Peirce and
Kenneth R. Sundberg and
Klaus Ruedenberg Pictorial representation of
three-dimensional electron distributions
through a perspective view of contour
diagrams in a set of parallel planes . . 209--215
L. Nòrskov-Lauritsen and
H. B. Bürgi Cluster analysis of periodic
distributions; application to
conformational analysis . . . . . . . . 216--228
G. L. Silver Operational method of data treatment . . 229--236
Hiroshi Tatewaki A systematic preparation of new
contracted Gaussian-type orbitals. IX
[54/5], [64/5], [64/6], [74/6], [74/7]
and MAXI-1--MAXI-5 from Li to Ne . . . . 237--248
Stephen H. Fleischman and
Eugen E. Weltin and
C. Hackett Bushweller Stereodynamics of triethylamine:
Molecular mechanics calculations on the
direct rotational racemization of the
C$_3$-symmetric conformers . . . . . . . 249--255
Kwang S. Kim Microscopic effect of an applied voltage
on the solvated gramicidin a
transmembrane channel in the presence of
Na$^+$ and K$^+$ cations . . . . . . . . 256--263
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Krystyna Zakrzewska and
Alberte Pullman Optimized monopole expansions for the
representation of the electrostatic
properties of polypeptides and proteins 265--273
M. H. Lien and
A. C. Hopkinson A theoretical study of
$\alpha$-substituted cyclopropyl and
isopropyl radicals . . . . . . . . . . . 274--281
T. C. Chang and
Chien Hua Pao and
Chen-Shiung Hsue Orbital relaxation in the Rydberg series
of the He atom . . . . . . . . . . . . . 282--286
M. Krauss and
W. J. Stevens and
Harold Basch Relativistic effective potential SCF
calculations of AgH and AuH . . . . . . 287--295
Janet E. Del Bene Basis set and correlation effects on
computed proton affinities of some
oxygen and nitrogen bases . . . . . . . 296--301
Christof Graimann and
Helmut Hönig and
Klaus Hummel and
Franz Stelzer Molecular mechanics calculations on
cyclopentenyl compounds, products
obtained by olefin metathesis of
norbornadiene derivatives . . . . . . . 302--311
P. Mach and
O. Kysel Comparison between 6-31 + bond functions
and 6-31 G* basis sets in UMP
calculations of dissociation energies of
the first row element compounds. I . . . 312--315
Alexandru T. Balaban and
Petru Filip and
Teodor-Silviu Balaban Computer program for finding all
possible cycles in graphs . . . . . . . 316--329
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Norman L. Allinger and
Lothar Schäfer and
K. Siam and
V. J. Klimkowski and
C. Van Alsenoy The effect of electronegative atoms on
the structures of hydrocarbons. ab
initio calculations on molecules
containing fluorine or (carbonyl) oxygen 331--342
J. P. François and
R. Voets and
L. C. Van Poucke General expressions for monocenter
repulsion integrals in a basis of real
atomic orbitals . . . . . . . . . . . . 343--349
Arup K. Ghose and
Gordon M. Crippen Geometrically feasible binding modes of
a flexible ligand molecule at the
receptor site . . . . . . . . . . . . . 350--359
Mounzer Dagher and
Hafez Kobeissi Highly accurate vibration--rotation
Franck--Condon factors for high levels 360--367
Günter Häfelinger and
Claus Regelmann Ab initio STO-3G optimization of planar,
perpendicular, and twisted molecular
structures of biphenyl . . . . . . . . . 368--376
Jill E. Gready Theoretical studies on pteridines. 2.
Geometries, tautomer, ionization and
reduction energies of substrates and
inhibitors of dihydrofolate reductase 377--400
Otto Ermer and
Petko M. Ivanov and
Eiji Osawa Conformational properties of
permethylcyclohexane as compared to
cyclohexane: a force field study . . . . 401--428
P. \vCársky and
J. Fabian and
B. A. Hess Jr. and
L. J. Schaad An efficient UMP2 program . . . . . . . 429--431
N. Pattabiraman and
M. Levitt and
T. E. Ferrin and
R. Langridge Computer graphics in real-time docking
with energy calculation and minimization 432--436
Richard D. Gilliom and
Jean-Paul Beck and
William P. Purcell An MNDO treatment of sigma values . . . 437--440
J. Sánchez-Marín and
E. Ortí and
F. Tomás Study of a medium-size biological
molecular association by means of a pair
potential semiempirical approach:
$\beta$-carboline--lumiflavin . . . . . 441--446
K. Balasubramanian and
R. Ramaraj Computer generation of king and color
polynomials of graphs and lattices and
their applications to statistical
mechanics . . . . . . . . . . . . . . . 447--454
Christian Schoenenberger and
Wendell Forst Computational aspects of Laplace
transform inversion of thermal
unimolecular rate constant . . . . . . . 455--461
P. Fantucci and
V. Bona\vciC\'c-Koutecký and
J. Koutecký Usefulness of modified virtual orbitals
in multireference CI procedure
illustrated by calculations on lithium
clusters . . . . . . . . . . . . . . . . 462--468
Alexander F. Sax Pseudopotential calculations on
Si$_2$H$_6$ and Si$_2$H$_4$ . . . . . . 469--477
Tommy Liljefors and
Norman L. Allinger A note on torsional force constants in
molecular mechanics for a methyl group
attached to a conjugated system . . . . 478--480
Joel I. Gersten and
Anne Marie Sapse Solvent-effect investigations through
the use of an extended Born equation . . 481--485
Bon-Su Lee and
Ikchoon Lee and
Chang Hyun Song and
Jae Young Choi Theoretical studies on the hydrogen atom
transfer reaction . . . . . . . . . . . 486--491
Gilles Klopman and
Alexander N. Kalos Causality in structure--activity studies 492--506
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Karl Jug and
Sabine Buss Comparative studies on the reactivity of
molecules by atomic valences . . . . . . 507--513
François Morin Computation of reequilibration data in
solids . . . . . . . . . . . . . . . . . 514--519
J. Andzelm and
E. Radzio and
D. R. Salahub Compact basis sets for LCAO-LSD
calculations. Part I: Method and bases
for Sc to Zn . . . . . . . . . . . . . . 520--532
E. Radzio and
J. Andzelm and
D. R. Salahub Compact basis sets for LCAO-LSD
calculations. Part II: Tests for Cr$_2$
and Ni$_4$ . . . . . . . . . . . . . . . 533--537
Alexandru T. Balaban and
Ovanes Mekenyan and
Danail Bonchev Unique description of chemical
structures based on hierarchically
ordered extended connectivities (HOC
procedures). I. Algorithms for finding
graph orbits and canonical numbering of
atoms . . . . . . . . . . . . . . . . . 538--551
Ovanes Mekenyan and
Danail Bonchev and
Alexandru T. Balaban Unique description of chemical
structures on hierarchically ordered
extended connectivities (HOC
procedures). II. Mathematical proofs for
the HOC algorithm . . . . . . . . . . . 552--561
Alexandru T. Balaban and
Ovanes Mekenyan and
Danail Bonchev Unique description of chemical
structures based on hierarchically
ordered extended connectivities (HOC
procedures). III. Topological, chemical,
and stereochemical coding of molecular
structure . . . . . . . . . . . . . . . 562--569
V. J. Klimkowski and
J. P. Manning and
Lothar Schäfer Molecular structures and intramolecular
interactions in dimethyl cyclohexane
isomers . . . . . . . . . . . . . . . . 570--580
S. Topiol and
G. Mercier and
R. Osman and
H. Weinstein Computational schemes for modeling
proton transfer in biological systems:
Calculations on the hydrogen bonded
complex [CH$_3$OH $\cdot$ H $\cdot$
NH$_3$]$^+$ . . . . . . . . . . . . . . 581--586
Nikolai Ralev and
Stoyan Karabunarliev and
Ovanes Mekenyan and
Danail Bonchev and
Alexandru T. Balaban Unique description of chemical
structures based on hierarchically
ordered extended connectivities (HOC
procedures). VIII. General principles
for computer implementation . . . . . . 587--591
Charles W. Bock and
Mendel Trachtman and
Philip George The effect of including polarization
functions on the geometrical parameters
calculated for benzene, fluorobenzene
and cyanobenzene . . . . . . . . . . . . 592--597
E. R. Canfield and
R. W. Robinson and
D. H. Rouvray Determination of the Wiener molecular
branching index for the general tree . . 598--609
A. Allouche and
G. Pouzard Ishtar: an interactive system for
quantitative investigation on dipolar
and quadrupolar spin-lattice relaxation 610--613
Mary-Beth Krogh-Jespersen Theoretically derived absorption and MCD
spectral data for the cellular species
produced in the hydrolysis of
cis-diamminedichloroplatinum(II) . . . . 614--624
G. A. Crowder and
Lorelei Lynch Conformational analysis of some
dimethylheptanes with the aid of normal
coordinate calculations . . . . . . . . 625--633
H. L. Nguyen and
H. Khanmohammadbaigi and
E. Clementi A parallel molecular dynamics strategy 634--646
A. C. Diz and
R. H. Contreras and
M. A. Natiello and
H. O. Gavarini The through-space transmission of
$^{31}$P--$^{31}$P coupling constants 647--651
Linda Throckmorton and
Dennis S. Marynick Systematic errors in the total energy of
molecular wave functions calculated
within the PRDDO approximations . . . . 652--655
K. Balasubramanian Characteristic polynomials of organic
polymers and periodic structures . . . . 656--661
Kenny B. Lipkowitz and
Christopher Uhegbu and
Adel M. Naylor and
Robert Vance Structural features of benzylic
carbanions. A theoretical study . . . . 662--673
Anonymous Announcement . . . . . . . . . . . . . . 674--674
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
James P. Ritchie The effects of vinylic and allylic
fluorine substitution in iso-butylene 1--12
Nitish K. Sanyal and
Rajendra Prasad Ojha and
M. Roychoudhury Interaction energy studies of
pyrrolopyrimidine nucleoside
antibiotics-toyocamycin . . . . . . . . 13--19
Nitish K. Sanyal and
Rajendra Prasad Ojha and
M. Roychoudhury Interaction energy studies of
pyrrolopyrimidine nucleoside
antibiotics: Tubercidin . . . . . . . . 20--29
Nitish K. Sanyal and
Rajendra Prasad Ojha and
M. Roychoudhury and
S. N. Tiwari Interaction energy studies of
pyrrolopyrimidine nucleoside
antibiotics: Sangivamycin . . . . . . . 30--34
Milan Randi\'c and
David O. Oakland and
Douglas J. Klein Symmetry properties of chemical graphs.
IX. The valence tautomerism in the
P$_7^{3-}$ skeleton . . . . . . . . . . 35--54
J. A. Sordo and
S. Fraga Molecular associations: Values of the
expansion parameters for new classes of
atoms . . . . . . . . . . . . . . . . . 55--57
Olle Teleman and
Bo Jönsson Vectorizing a general purpose molecular
dynamics simulation program . . . . . . 58--66
Takeshi Kikuchi and
George Némethy and
Harold A. Scheraga Spatial geometric arrangements of
disulfide-crosslinked loops in proteins 67--88
Anonymous Symposium on Computational and
Mathematical Chemistry. Satellite
Symposium of the Canadian Institute of
Chemistry Conference Saskatoon, Canada,
June 1--4, 1986 . . . . . . . . . . . . 89--89
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Herman Halim and
Nikolaus Heinrich and
Wolfram Koch and
Jochen Schmidt and
Gernot Frenking MINDO/3 and MNDO calculations of closed-
and open-shell cations containing C, H,
N, and O . . . . . . . . . . . . . . . . 93--104
Massimo Ragazzi and
Dino R. Ferro and
Augusto Provasoli A force-field study of the
conformational characteristics of the
iduronate ring . . . . . . . . . . . . . 105--112
H. R. Karfunkel A fast algorithm for the interactive
docking maneuver with flexible
macromolecules and probes . . . . . . . 113--128
Malcolm Bersohn and
Shizuo Fujiwara and
Yuzuru Fujiwara A method for the machine detection of
near equivalence of major substructures
in a molecule . . . . . . . . . . . . . 129--139
Michael J. S. Dewar and
Charles H. Reynolds An improved set of MNDO parameters for
sulfur . . . . . . . . . . . . . . . . . 140--143
A. Y. Meyer Molecular mechanics and molecular shape.
III. Surface area and cross-sectional
areas of organic molecules . . . . . . . 144--152
Charles W. Bock and
Mendel Trachtman and
Philip George The effect of including polarization
functions on the geometrical parameters
calculated for pyridine . . . . . . . . 153--157
Yaoming Xie and
James E. Boggs The computed force constants and
vibrational spectra of toluene . . . . . 158--164
Robert E. Bruccoleri and
Martin Karplus Spatially constrained minimization of
macromolecules . . . . . . . . . . . . . 165--175
B. Jerman-Bla\.zi\vc and
I. Fabi\vc and
M. Randi\'c Comparison of sequences as a method for
evaluation of the molecular similarity 176--188
Chang No Yoon and
Mu Shik Jhon Conformational study of the
trinucleotide CpGpCp-pentapeptide
Gly$_5$ complex: the important role of
bridging water in the complex formation 189--200
J. Fernández Rico and
M. Paniagua and
J. M. García De La Vega and
J. I. Fernández-alonso and
P. Fantucci A minimal multiconfigurational technique 201--207
G. Delgado-barrio and
A. M. Cortina and
A. Varadé and
P. Mareca and
P. Villarreal and
S. Miret-artés Matrix elements for anharmonic
potentials: Application to I$_2$ Morse
oscillator . . . . . . . . . . . . . . . 208--212
Wayne A. Kraus and
Albert F. Wagner Vectorization of a classical trajectory
code on a Floating Point Systems, Inc.
Model 164 attached processor . . . . . . 219--229
Scott J. Weiner and
Peter A. Kollman and
Dzung T. Nguyen and
David A. Case An all atom force field for simulations
of proteins and nucleic acids . . . . . 230--252
Anonymous Erratum: Journal of Computational
Chemistry, Volume 6, Number 4,pp.
316--329. ``Computer Program for Finding
all Possible Cycles in Graphs'' by A. T.
Balaban, P. Filip and T.-S. Balaban . . 253--253
Anonymous Preliminary announcement: 6th
International Congress on Quantum
Chemistry . . . . . . . . . . . . . . . 254--254
Anonymous World Congress of Theoretical Organic
Chemists . . . . . . . . . . . . . . . . 255--255
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Anonymous Dedication . . . . . . . . . . . . . . . 257--258
Janet E. Del Bene Basis set and correlation effects on
computed lithium ion affinities of some
oxygen and nitrogen bases . . . . . . . 259--264
Krishnan Raghavachari and
W. D. Reents Jr. and
R. C. Haddon Gas-phase nitrosation of benzene:
Theoretical investigations . . . . . . . 265--273
Dieter Cremer and
JüRgen Gauss An unconventional SCF method for
calculations on large molecules . . . . 274--282
A. D. Buckingham and
N. C. Handy and
J. E. Rice and
K. Somasundram and
C. Dijkgraaf Reactions involving CO$_2$, H$_2$O, and
NH$_3$: the formation of (i) carbamic
acid, (ii) urea, and (iii) carbonic acid 283--293
Larry A. Curtiss and
Carlos A. Melendres and
Alan E. Reed and
Frank Weinhold Theoretical studies of
O$_2^-$:(H$_2$O)$_n$ clusters . . . . . 294--305
Jerry A. Boatz and
Mark S. Gordon Ab initio studies of H$_2$PXYH molecules
(X, Y = O, S) . . . . . . . . . . . . . 306--320
D. J. Defrees and
A. D. McLean Ab initio determination of the proton
affinities of small neutral and anionic
molecules . . . . . . . . . . . . . . . 321--333
Elmar Kaufmann and
Bruce Tidor and
Paul von Ragué Schleyer The remarkably invariant interaction
energies of lithium first-row compounds
with water and with ammonia . . . . . . 334--344
G. Ravishanker and
M. Mezei and
D. L. Beveridge Conformational stability and flexibility
of the ala dipeptide in free space and
water: Monte Carlo computer simulation
studies . . . . . . . . . . . . . . . . 345--348
Jon Baker and
Ross H. Nobes and
Leo Radom The evaluation of molecular electron
affinities . . . . . . . . . . . . . . . 349--358
K. D. Dobbs and
W. J. Hehre Molecular orbital theory of the
properties of inorganic and
organometallic compounds 4. Extended
basis sets for third- and fourth-row,
main-group elements . . . . . . . . . . 359--378
Kenneth B. Wiberg Book Review: \booktitleAb Initio
Molecular Orbital Theory, by W. J.
Hehre, L. Radom, P. v. R. Schleyer, and
J. A. Pople, John Wiley, New York,
548pp. Price: \$79.95 (1986)} . . . . . 379--379
Kenny Lipkowitz Book Review: \booktitleA handbook of
computational chemistry: A practical
guide to chemical structure and energy
calculations, by Tim Clark, John Wiley,
New York, 332 pp. Price: \$35.00 (1985)} 379--380
Paul von Ragué Schleyer Book Review: Archives, bibliographies,
and data bases: How to search the ab
initio quantum chemistry literature . . 380--383
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Jon Baker An algorithm for the location of
transition states . . . . . . . . . . . 385--395
Knut Faegri Jr. and
Jan Almlof Energy-optimized GTO basis sets for LCAO
Calculations. A Gradient Approach . . . 396--405
Gernot Frenking and
Wolfram Koch and
Helmut Schwarz Theoretical Investigations on
Fluorine-Substituted Ethylene Dications
C$_2$H$_n$F$_{4 - n}^{2+}$ ($n =
0$--$4$) . . . . . . . . . . . . . . . . 406--416
P. M. Viruela-Martín and
I. Nebot-Gil and
F. Tomás and
R. Viruela-Martín MINDO/3 Study of the Rearrangement of
1-Methylcyclohexyl Cation to
1,2-Dimethylcyclopentyl Cation . . . . . 417--427
Jaume Farrás and
Santiago Olivella and
Albert Solé and
Jaume Vilarrasa Substituent Effects on the Low-Lying
Singlet and Triplet States of Methylene 428--442
D. J. Klein and
G. E. Hite and
T. G. Schmalz Transfer-Matrix Method for Subgraph
Enumeration: Applications to Polypyrene
Fusenes . . . . . . . . . . . . . . . . 443--456
Girija Ganti and
J. Andrew McCammon Transport Properties of Macromolecules
by Brownian Dynamics Simulation:
Vectorization of Brownian Dynamics on
the Cyber-205 . . . . . . . . . . . . . 457--463
Raymond A. Poirier and
Dariush Majlessi and
Theresa J. Zielinski An SCF and CI study of the 1,3 shift in
the HX\bondCH\doublebondY
$\rightleftharpoons$
X\doublebondCH\bondYH isoelectronic
series: X, Y = CH$_2$, NH, and O . . . . 464--475
Jan L. M. Dillen On the Use of Constraints in Molecular
Mechanics. Rigid Group Refinement . . . 476--481
P. Iratçabal and
D. Liotard Conformational Dynamics of
9,9-Dimethyl-1,5-Dihetero-Spiro [5.5]
Undecanes by Molecular Mechanics
Calculations: a Three-Dimensional
Topological Approach . . . . . . . . . . 482--493
C. Kozmutza and
Zs. Ozoróczy An Efficient Method for using Molecular
Symmetry. In Advance Selection of Zero
Integrals . . . . . . . . . . . . . . . 494--499
Raymond A. Bair Optimization of the Generalized Valence
Bond Method for Vector Processors . . . 500--512
Mark Froimowitz Conformational Properties of
3-Phenylpiperidine and
3-Phenylpyrrolidine Opioid Analgesics 513--522
Ljiljana Do\vsen-Mi\'covi\'c Atomic Charges in the Quadrupole
Solvation Energy Calculations . . . . . 523--527
Salvatore Profeta Jr. and
Rayomand J. Unwalla and
Binh T. Nguyen and
Frank K. Cartledge A Comparison of the Rotational Potential
Functions in Butane, Propylsilane,
Ethylmethylsilane, and
1,2-Disilylethane: Ab Initio and MM2
Results . . . . . . . . . . . . . . . . 528--538
You-Hsing Yeh and
William H. Fink A Strategy for the Regional
Characterization of Potential Energy
Surfaces . . . . . . . . . . . . . . . . 539--546
J. V. Knop and
W. R. Müller and
K. Szymanski and
N. Trinajsti\'c On the Enumeration of $2$-Factors of
Polyhexes . . . . . . . . . . . . . . . 547--564
Arup K. Ghose and
Gordon M. Crippen Atomic Physicochemical Parameters for
Three-Dimensional Structure-Directed
Quantitative Structure-Activity
Relationships I. Partition Coefficients
as a Measure of Hydrophobicity . . . . . 565--577
Martin Saunders and
Ronald M. Jarret A New Method for Molecular Mechanics . . 578--588
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Lennart Nilsson and
Martin Karplus Empirical energy functions for energy
minimization and dynamics of nucleic
acids . . . . . . . . . . . . . . . . . 591--616
Marçal De Oliveira Neto Rapid Location of the Preferred
Interaction Sites between Small Polar
Molecules and Macromolecules. I. Binding
of Water to the Component Units of
Nucleic Acids . . . . . . . . . . . . . 617--628
Marçal De Oliveira Neto Rapid Location of the Preferred
Interaction Sites between Small Polar
Molecules and Macromolecules. II.
Binding of Water to a Model Segment of
B-DNA . . . . . . . . . . . . . . . . . 629--639
Drago\vs Cvetkovi\'c and
Ivan Gutman The Computer System \sc GRAPH: a Useful
Tool in Chemical Graph Theory . . . . . 640--644
Roland Sonnenschein and
Aatto Laaksonen and
Enrico Clementi The Treatment of Rotational Motion in
Molecular Dynamics . . . . . . . . . . . 645--647
S. Ehrenson Offcenter Molecular Charge Distribution
Corrections to Born Equation
Electrostatic Solvation Energies . . . . 648--656
John F. Tinker and
Herbert Gelernter Computer Simulation of Metabolic
Transformation . . . . . . . . . . . . . 657--665
Paul von Ragué Schleyer and
Andrzej Sawaryn and
Alan E. Reed and
Pavel Hobza The Remarkable Structure of Lithium
Cyanide/Isocyanide . . . . . . . . . . . 666--672
Jane J. Ott and
Benjamin M. Gimarc Optimized Structures and Relative
Stabilities of the Carboranes from Ab
Initio Calculations . . . . . . . . . . 673--692
W. A. Sokalski and
A. H. Lowrey and
S. Roszak and
V. Lewchenko and
J. Blaisdell and
P. C. Hariharan and
Joyce J. Kaufman Nonempirical Atom-Atom Potentials for
Main Components of Intermolecular
Interaction Energy . . . . . . . . . . . 693--700
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Angelo Vedani and
Max Dobler and
Jack D. Dunitz An empirical potential function for
metal centers: Application to molecular
mechanics calculations on
metalloproteins . . . . . . . . . . . . 701--710
V. N. Viswanadhan and
Wayne L. Mattice Conformational analysis of the sixteen
C(4)--C(6) and C(4)--C(8) linked dimers
of (+)-catechin and (-)-epicatechin . . 711--717
U. Chandra Singh and
Peter A. Kollman A combined ab initio quantum mechanical
and molecular mechanical method for
carrying out simulations on complex
molecular systems: Applications to the
CH$_3$Cl + Cl$^-$ exchange reaction and
gas phase protonation of polyethers . . 718--730
K. Bhanuprakash and
G. V. Kulkarni and
Asish K. Chandra On calculations of intermolecular
potentials . . . . . . . . . . . . . . . 731--738
J. Lejeune and
A. Michel and
D. P. Vercauteren Improving the flexible molecular fitting
technique using distance matrices . . . 739--744
Kenny Lipkowitz and
Anthony Burkett Structural features of organic anions:
7-Norbornadienyllithium . . . . . . . . 745--755
J. G. Fripiat and
C. Barbier and
V. P. Bodart and
J. M. André Calculations of first- and second-order
nonlinear molecular
hyperpolarizabilities by perturbation
methods: I. An efficient method for
evaluating time-independent
hyperpolarizabilities . . . . . . . . . 756--760
Z. A. Schelly Book Review: \booktitlePhysical
chemistry on a microcomputer, by J. H.
Noggle, Little, Brown and Co., Boston,
239 pp. price: \$12.95 (1985)} . . . . . 761--761
Milan Randic Book Review: \booktitleComputer
generation of certain classes of
molecules, by J. V. Knop, W. R. Muller,
K. Szymnsky, and N. Trinajstic,
association of chemists and
technologists of croatia berislaviceva
6/1, YU-41000 Zagreb and INA Research &
development, Proleterskih Brigada 78, YU
41000 Zagreb, Yugoslavia, 250 pp. price:
\$9.00 (19XX)} . . . . . . . . . . . . . 761--762
Richard H. Boyd Book Review: \booktitleComputer aided
chemical thermodynamics of gases and
liquids (theory, models and programs),
by Paul Benedek and Ference Olti, John
Wiley, New York, approx. 700 pp.,
\$85.00 (1985)} . . . . . . . . . . . . 762--763
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
N. C. Datta and
B. Sen Recursion formulae for calculation of
overlap integrals . . . . . . . . . . . 1--5
D. W. J. Cruickshank and
M. Eisenstein The role of $d$ functions in ab initio
calculations. II. The deformation
densities of SO$_2$, NO$_2$, and their
ions . . . . . . . . . . . . . . . . . . 6--27
B. J. Orchard and
S. K. Tripathy and
R. A. Pearlstein and
A. J. Hopfinger Molecular modeling of polymers: I.
Correct and efficient enumeration of
intrachain conformational energetics . . 28--38
Renzo Cimiraglia and
Maurizio Persico Recent advances in multireference second
order perturbation CI: the CIPSI method
revisited . . . . . . . . . . . . . . . 39--47
Dieter Cremer and
Walter Thiel On the importance of size-consistency
corrections in semiempirical MNDOC
calculations . . . . . . . . . . . . . . 48--50
Manuel Matías and
Luis M. Tel and
Juan J. Novoa Ab initio studies on van der Waals
molecules. A comparative study with
several basis sets of the C$_{2v}$
HeLi$_2$ system . . . . . . . . . . . . 51--56
Kwang S. Kim and
E. Clementi Hydration structures and energetics of
phospholipid . . . . . . . . . . . . . . 57--66
Monique Genest Theoretical study of water-pyridine
complexes using intermolecular
potentials . . . . . . . . . . . . . . . 67--80
Sharilyn K. Loushin and
Clifford E. Dykstra Polarization counterpoise corrections to
correlated hydrogen bond interaction
energies . . . . . . . . . . . . . . . . 81--83
Stelian Grigoras and
Thomas H. Lane Ab initio calculations on the effect of
polarization functions on disiloxane . . 84--93
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
J. Szöke Optimized method for the evaluation of
the convolutionally distorted decay
curves . . . . . . . . . . . . . . . . . 95--106
L. A. Burke and
J. Kao and
A. C. Lilly Jr. Combination of MOMM and VEH methods to
calculate electronic properties of
polymers . . . . . . . . . . . . . . . . 107--116
El\.zbieta Radzio and
Jan Andzelm Reliable Gaussian basis sets for
closed-shell atoms . . . . . . . . . . . 117--131
M. Billeter and
T. F. Havel and
K. Wüthrich The ellipsoid algorithm as a method for
the determination of polypeptide
conformations from experimental distance
constraints and energy minimization . . 132--141
Sid Topiol Comparison of the use of the MNDO and
MINDO/3 methods with ab initio methods
to study tautomerism in histamine, 2-
and 4-methylhistamine . . . . . . . . . 142--148
W. Daniel Edwards and
Gary R. Weisman Quantum mechanical modeling of a
transannular interaction in a bicyclic
amidinium ion . . . . . . . . . . . . . 149--157
P. Ruelle Theoretical study on the mechanism of
the thermal decarboxylation of acrylic
and benzoic acids. Models for aqueous
solution . . . . . . . . . . . . . . . . 158--169
W. R. Müller and
K. Szymanski and
J. V. Knop and
N. Trinajsti\'c An algorithm for construction of the
molecular distance matrix . . . . . . . 170--173
H. R. Karfunkel Molecular mechanics and the deformation
of macromolecules: the use of a very
short cutoff combined with a quadratic
approximation . . . . . . . . . . . . . 174--184
Tommy Liljefors Book Review: \booktitleMacromolecular
structure and specificity:
Computer-assisted modeling and
applications, Edited by Babu
Venkataraghavan and Richard J. Feldmann,
Annals of the New York Academy of
Sciences, New York, 209 pp. Price:
\$48.00 (1985)} . . . . . . . . . . . . 185--185
Anonymous Announcement . . . . . . . . . . . . . . 186--186
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
J. Brunvoll and
S. J. Cyvin and
B. N. Cyvin Enumeration and classification of
benzenoid hydrocarbons . . . . . . . . . 189--197
Jesus P. Lopez and
Cary Y. Yang and
C. R. Helms Electronic structure of clusters
modeling silica . . . . . . . . . . . . 198--203
C. J. M. Huige and
A. M. F. Hezemans and
Kjeld Rasmussen Small imines and oximes as model
compounds in the optimization of a
consistent force field potential energy
function . . . . . . . . . . . . . . . . 204--225
Yoshiko Sakai and
Eisaku Miyoshi and
Mariusz Klobukowski and
Sigeru Huzinaga Model potentials for molecular
calculations. I. The $sd$-MP set for
transition metal atoms Sc through Hg . . 226--255
Yoshiko Sakai and
Eisaku Miyoshi and
Mariusz Klobukowski and
Sigeru Huzinaga Model potentials for molecular
calculations. II. The $spd$-MP set for
transition metal atoms Sc through Hg . . 256--264
R. H. Contreras and
H. O. Gavarini and
M. A. Natiello The through-space transmission of
$^{77}$Se--$^{77}$Se coupling constants 265--271
Nitish K. Sanyal and
Rajendra Prasad Ojha and
M. Roychoudhury Interaction energy studies of
8-azapurine during transcription . . . . 272--280
Paul G. Mezey Introduction . . . . . . . . . . . . . . 281--281
David W. Schwenke and
Donald G. Truhlar Converged calculations of rotational
energy transfer in HF HF collisions . . 282--290
Keith F. Taylor On Madelung's constant . . . . . . . . . 291--295
Fernando Bernardi and
Joseph J. W. McDouall and
Michael A. Robb Transition structure in a diabatic
surface formalism . . . . . . . . . . . 296--306
Lawrence L. Lohr and
A. J. Helman Centrifugal distortions in molecules: an
ab initio approach with application to
ozone . . . . . . . . . . . . . . . . . 307--312
André D. Bandrauk and
Nadia Gélinas Coupled equations approach to
multiphoton molecular processes . . . . 313--323
Arvi Rauk and
Remo Dutler Implementation and applications of
Gaussian 82 on a CDC Cyber 205 . . . . . 324--332
J. E. G. Lipson Simulation studies of branched polymer
molecules . . . . . . . . . . . . . . . 333--340
R. B. King Chemical applications of topology and
group theory. 23. A comparison of
graph-theoretical and extended Hückel
methods for study of bonding in
octahedral and icosahedral boranes . . . 341--349
Thomas Krüger and
Karl Jug Generalized potential surfaces under
inclusion of nuclear motion . . . . . . 350--357
Haruo Hosoya and
Misako Aida and
Reiko Kumagai and
Kazu Watanabe Analysis of the $\pi$-electronic
structure of infinitely large networks.
I. Some remarks on the characteristic
polynomial and density of states of
large polycyclic aromatic hydrocarbons 358--366
William C. Herndon and
Steven H. Bertz Linear notations and molecular graph
similarity . . . . . . . . . . . . . . . 367--374
N. H. March The density amplitude $\rho^{1/2}$ and
the potential which generates it . . . . 375--379
Yves G. Smeyers and
A. Niño Character tables and symmetry
eigenvectors for two C$_{3v}$ rotor
molecular systems . . . . . . . . . . . 380--388
John D. Goddard Computational studies of 1,2-dithiete
and dithioglyoxal . . . . . . . . . . . 389--396
Laurence E. Fried and
Gregory S. Ezra PERTURB: a special-purpose algebraic
manipulation program for classical
perturbation theory . . . . . . . . . . 397--411
Stuart M. Rothstein and
Narayan Patil and
Jan Vrbik Time step error in diffusion Monte Carlo
simulations: an empirical study . . . . 412--419
Grigorios Gidiotis and
Wendell Forst Computational aspects of master equation
transformation in terms of moments . . . 420--427
Simon J. Fraser Discrete models of growth and dynamical
percolation in chemistry . . . . . . . . 428--435
Raymond A. Poirier and
Péter R. Surján The application of strictly localized
geminals to the description of chemical
bonds . . . . . . . . . . . . . . . . . 436--441
Carl Trindle Application of the MuMATH computer
algebra system to sets of first order
kinetic equations of significance in
chemistry . . . . . . . . . . . . . . . 442--447
Uzi Kaldor Open-shell coupled-cluster method:
Electron affinities of Li and Na . . . . 448--453
Mary McCourt and
James W. McIver Jr. On the SCF calculation of excited
states: Singlet states in the
two-electron problem . . . . . . . . . . 454--458
J. W. Neuberger and
D. W. Noid Numerical calculation of eigenvalues for
the Schrödinger equation. III . . . . . . 459--461
Paul G. Mezey The shape of molecular charge
distributions: Group theory without
symmetry . . . . . . . . . . . . . . . . 462--469
Dennis H. Rouvray The modeling of chemical phenomena using
topological indices . . . . . . . . . . 470--480
Carmen Clavero and
Miquel Duran and
Agustí Lledós and
Oscar N. Ventura and
Juan Bertrán Theoretical study of the addition of
hydrogen halides to olefins: a
comparison between (HCl)$_2$ and
(HF)$_2$ additions to ethylene . . . . . 481--488
Russell J. Boyd and
Kenneth E. Edgecombe Bond critical points in the electronic
structures of the main group diatomic
hydrides of lithium through bromine . . 489--498
James P. Ritchie and
Steven M. Bachrach Some methods and applications of
electron density distribution analysis 499--509
O. E. Rössler and
M. Hoffmann Quasiperiodization in classical
hyperchaos . . . . . . . . . . . . . . . 510--515
D. J. Klein and
M. Randi\'c Innate degree of freedom of a graph . . 516--521
Milan Randi\'c and
Wayne L. Woodworth and
Alexander F. Kleiner and
Haruo Hosoya Graph generators . . . . . . . . . . . . 522--535
Kenneth C. Millett Stereotopological indices for a family
of chemical graphs . . . . . . . . . . . 536--548
J. V. Knop and
W. R. Müller and
K. Szymanski and
H. W. Kroto and
N. Trinajsti\'c Computer enumeration and generation of
physical trees . . . . . . . . . . . . . 549--554
Gábor Náray-Szabó and
György Kramer and
Péter Nagy and
Sándor Kugler Towards a quantum chemical software
package utilizing transferable fragments
as molecular building blocks . . . . . . 555--561
Anonymous Announcement . . . . . . . . . . . . . . 562--562
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Jon Baker An algorithm for geometry optimization
without analytical gradients . . . . . . 563--574
Yousry L. Sidrak and
A. Aboul-Seoud An objective computer-oriented method
for the calculation of formation
constants from the formation function. A
weighted least-squares curve fitting . . 575--580
Joseph T. Sprague and
Julia C. Tai and
Young Yuh and
Norman L. Allinger The MMP2 calculational method . . . . . 581--603
Nitish K. Sanyal and
M. Roychoudhury and
Kavita R. Ruhela (Km) and
Sugriva Nath Tiwari Configurational specificity of stacking
interactions in DNA base pairs: a
computational analysis . . . . . . . . . 604--617
Gerardo Cisneros and
Carlos F. Bunge and
C. C. J. Roothaan Fast vector-scalar-multiply-and-add
subroutines for VAX computers . . . . . 618--624
Hiroshi Wako and
Nobuhiro G\=o Algorithm for rapid calculation of
Hessian of conformational energy
function of proteins by supercomputer 625--635
Charles W. Bauschlicher Jr. and
Harry Partridge Strategies for vectorizing the sparse
matrix vector product on the CRAY XMP,
CRAY 2, and CYBER 205 . . . . . . . . . 636--644
T. Fujita A specific inhibitor design approach by
means of molecular dynamics calculation
for porcine pancreatic elastase . . . . 645--650
Trevor W. Hambley Strain energy minimization study of the
mechanism of, and the barrier to,
conformational interconversion in
five-membered diamine chelate rings . . 651--657
Risto S. Laitinen and
Bruce Randolph and
Tapani A. Pakkanen Molecular valence calculations on
cyclohexasulfur, cycloheptasulfur, and
cyclooctasulfur . . . . . . . . . . . . 658--662
Zdzislaw Latajka and
Steve Scheiner Basis sets for molecular interactions.
1. Construction and tests on (HF)$_2$
and (H$_2$O)$_2$ . . . . . . . . . . . . 663--673
Zdzislaw Latajka and
Steve Scheiner Basis sets for molecular interactions.
2. Application to H$_3$NHF, H$_3$NHOH,
H$_2$OHF, (NH$_3$)$_2$, and
H$_3$CHOH$_2$ . . . . . . . . . . . . . 674--682
M. V. Basilevsky and
V. M. Ryaboy Two approaches to the calculation of
molecular resonance states: Solution of
scattering equations and matrix
diagonalization . . . . . . . . . . . . 683--699
Werner Hässelbarth The inverse problem of isomer
enumeration . . . . . . . . . . . . . . 700--717
Jonathan Simon Molecular graphs as topological objects
in space . . . . . . . . . . . . . . . . 718--726
W. G. Laidlaw and
M. Bénard Hartree--Fock instabilities of
sulfur-nitrogen ring systems: S$_2$N$_2$ 727--735
Joyce J. Kaufman and
P. C. Hariharan and
Szczepan Roszak and
Marc van Hemert Ab-initio MRD--CI calculations on a
CNO$_2$ decomposition pathway of
nitrobenzene . . . . . . . . . . . . . . 736--743
T. Georgian and
J. M. Halpin and
G. L. Findley Hamiltonian dynamics of chemical
reactions. Consecutive first-order
reactions and reactions possessing one
autocatalytic intermediate . . . . . . . 744--751
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Kenny B. Lipkowitz and
David A. Demeter and
Carol A. Parish and
Jo M. Landwer and
Thomas Darden Column design. 3. Theoretical studies of
a chiral stationary phase used in column
chromatography . . . . . . . . . . . . . 753--760
M. A. Matías and
A. J. C. Varandas Ab initio study of the
He($^1$S)-Li$_2$(X$^-$, $^1\Sigma$)
interaction by the SCF and MP2 methods 761--771
D. M. Back and
P. L. Polavarapu CNDO force constants for glucose . . . . 772--777
J. L. Pascual-Ahuir and
E. Silla and
J. Tomasi and
R. Bonaccorsi Electrostatic interaction of a solute
with a continuum. Improved description
of the cavity and of the surface cavity
bound charge distribution. . . . . . . . 778--787
Andrew Streitwieser Jr. and
Robert S. McDowell and
Rainer Glaser A study of basis set effects on
structures and electronic structures of
phosphine oxide and fluorophosphine
oxide . . . . . . . . . . . . . . . . . 788--793
Ikchoon Lee and
Chang Kon Kim and
Byung Choon Lee Theoretical studies on the acid
hydrolysis of methyl carbamate . . . . . 794--800
T. Fujita and
E. F. Meyer Jr. Molecular dynamics simulation of the 1:1
enzyme-ligand complex between porcine
pancreatic elastase and
acetyl-alanine-proline-alanine . . . . . 801--809
Janet E. Del Bene Basis set and correlation effects on
computed positive ion hydrogen bond
energies of the complexes AH$_n$ $\cdot$
AH$_{n + 1}^{+1}$: AH$_n$ = NH$_3$,
OH$_2$, and FH . . . . . . . . . . . . . 810--815
Felice Zuccarello and
Giuseppe Del Re Towards a valence-orbital/bond-orbital
description of biochemical H-bonds from
ab initio calculations . . . . . . . . . 816--825
K. D. Gibson and
H. A. Scheraga Revised algorithms for the build-up
procedure for predicting protein
conformations by energy minimization . . 826--834
Amiram Goldblum Improvement of the hydrogen bonding
correction to MNDO for calculations of
biochemical interest . . . . . . . . . . 835--849
D. Liotard and
M. Roche Topology of conical intersections and
Jahn--Teller crossing: Application to
the standard model for XY$_4$ molecules
in T$_2$ ground states . . . . . . . . . 850--860
K. D. Dobbs and
W. J. Hehre Molecular orbital theory of the
properties of inorganic and
organometallic compounds 5. Extended
basis sets for first-row transition
metals . . . . . . . . . . . . . . . . . 861--879
K. D. Dobbs and
W. J. Hehre Molecular orbital theory of the
properties of inorganic and
organometallic compounds. 6. Extended
basis sets for second-row transition
metals . . . . . . . . . . . . . . . . . 880--893
Lisa Emily Chirlian and
Michelle Miller Francl Atomic charges derived from
electrostatic potentials: a detailed
study . . . . . . . . . . . . . . . . . 894--905
J. Cioslowski Computer enumeration of polyhexes using
the compact naming approach . . . . . . 906--915
Anonymous Announcement . . . . . . . . . . . . . . 916--916
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
B. Jayaram and
M. Mezei and
D. L. Beveridge Monte Carlo study of the aqueous
hydration of dimethylphosphate
conformations . . . . . . . . . . . . . 917--942
Gordon M. Crippen Voronoi binding site models . . . . . . 943--955
Sherif El-Basil On color polynomials of Fibonacci graphs 956--959
Carlos F. Bunge and
Gerardo Cisneros Fast matrix multiplication . . . . . . . 960--964
Peter Senn A note on the efficient and accurate
computation of the phase functions
$\varphi$ and $\chi$ in semiclassical
approximations . . . . . . . . . . . . . 965--971
Gordon M. Crippen and
P. K. Ponnuswamy Determination of an empirical energy
function for protein conformational
analysis by energy embedding . . . . . . 972--981
Odd Gropen Gaussian basis sets for the fifth row
elements, Mo-Cd, and the sixth row
elements W-RN . . . . . . . . . . . . . 982--1003
Karl Jug and
Rüdiger Iffert Application of SINDO1 to sulphur
compounds . . . . . . . . . . . . . . . 1004--1015
Jay W. Ponder and
Frederic M. Richards An efficient Newton-like method for
molecular mechanics energy minimization
of large molecules . . . . . . . . . . . 1016--1024
Tamar Schlick and
Michael Overton A powerful truncated Newton method for
potential energy minimization . . . . . 1025--1039
Karl Jug and
Joachim Schulz Application of SINDO1 to chlorine and
sodium compounds . . . . . . . . . . . . 1040--1050
Tommy Liljefors and
Julia C. Tai and
Shusen Li and
Norman L. Allinger On the out-of-plane deformation of
aromatic rings, and its representation
by molecular mechanics . . . . . . . . . 1051--1056
Günter Häfelinger and
Claus Regelmann Refined ab initio 6-31G split-valence
basis set optimization of the molecular
structures of biphenyl in twisted,
planar, and perpendicular conformations 1057--1065
Kevin E. Gilbert Book Review: \booktitleScientific and
engineering applications with personal
computer, R. Annino and R. D. Driver.
Wiley, New York, 1986, \$45.00, 577 pp.} 1066--1067
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Lilly Sanathanan and
Elizabeth Danaher and
Ki-Hwan Kim and
Yvonne Martin Systematic drug receptor mapping: a new
approach to the analysis of
conformational energy calculations of
flexible molecules with application to
dopaminergic and adrenergic agonists . . 1075--1083
David F. V. Lewis Molecular orbital calculations on
solvents and other small molecules:
Correlation between electronic and
molecular properties $\nu$, $\alpha$
MOL, $\pi^*$, and $\beta$ . . . . . . . 1084--1089
J. E. H. Koehler and
W. Saenger and
B. Lesyng Cooperative effects in extended hydrogen
bonded systems involving O\bondH groups.
Ab initio studies of the cyclic S$_4$
water tetramer . . . . . . . . . . . . . 1090--1098
Jan L. M. Dillen On the use of constraints in molecular
mechanics. II. The Lagrange multiplier
method and non-full-matrix
Newton--Raphson minimization . . . . . . 1099--1103
Richard D. Gilliom and
Gerald L. Stoner Molecular mechanics study of myelin
basic protein . . . . . . . . . . . . . 1104--1108
Günther W. Spitznagel and
Timothy Clark and
Paul von Ragué Schleyer and
Warren J. Hehre An evaluation of the performance of
diffuse function-augmented basis sets
for second row elements, Na-Cl . . . . . 1109--1116
James J. P. Stewart and
Larry P. Davis and
Larry W. Burggraf Semi-empirical calculations of molecular
trajectories: Method and applications to
some simple molecular systems . . . . . 1117--1123
Kenneth B. Wiberg and
Mark A. Murcko Nonbonded interactions. 1. Anisotropic
hydrogen-hydrogen interactions . . . . . 1124--1130
Mustafa R. Ibrahim and
Zacharia A. Fataftah and
Paul von Ragué Schleyer and
Peter D. Stout Calculation of enthalpies of
hydrogenation of hydrocarbons . . . . . 1131--1138
Ingrid Pettersson and
Tommy Liljefors Benzene-benzene (phenyl-phenyl)
interactions in MM2/MMP2 molecular
mechanics calculations . . . . . . . . . 1139--1145
Norman L. Allinger and
Jenn-Huei Lii Benzene, aromatic rings, van der Waals
molecules, and crystals of aromatic
molecules in molecular mechanics (MM3) 1146--1153
Leonardus W. Jenneskens and
Franciscus J. J. de Kanter and
Willem H. de Wolf and
Friedrich Bickelhaupt MNDO calculations on
[$n$]metacyclophanes . . . . . . . . . . 1154--1169
Christopher Glidewell and
Derek Higgins and
Colin Thomson An investigation of the relative
stabilities of the isomers of
CF$_2$N$_2$: Comparison of ab initio and
MNDO calculations . . . . . . . . . . . 1170--1178
C. Kozmutza Ab initio program for treatment of
related molecules. II. Integral
transformation in extended systems . . . 1179--1190
A. Largo-Cabrerizo and
E. Clementi The Hylleraas--CI method in molecular
calculations: Two-electron integrals . . 1191--1198
Tamar Schlick and
Charles Peskin and
Suse Broyde and
Michael Overton An analysis of the structural and
energetic properties of deoxyribose by
potential energy methods . . . . . . . . 1199--1224
Norman L. Allinger and
Ahammadunny Pathiaseril A force field for allenes and for
nonlinear acetylenes within the MM2
approximation . . . . . . . . . . . . . 1225--1231
Anonymous Announcement . . . . . . . . . . . . . . 1232--1232
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
C. Margheritis and
G. Corongiu Acetylcholine in water: Ab-initio
potential and Monte Carlo simulation . . 1--10
J. N. Onuchic and
G. Corongiu Determination of the water geometry in
violuric acid monohydrate with a Monte
Carlo simulation . . . . . . . . . . . . 11--17
A. Y. Meyer Molecular mechanics and molecular shape.
V. on the computation of the bare
surface area of molecules . . . . . . . 18--24
Stelian Grigoras and
Thomas H. Lane Molecular mechanics parameters for
organosilicon compounds calculated from
ab initio computations . . . . . . . . . 25--39
Karl Jug and
Joachim Schulz Application of SINDO1 to phosphorus
compounds . . . . . . . . . . . . . . . 40--50
Karl Jug and
Rüdiger Iffert Application of SINDO1 to silicon,
aluminum, and magnesium compounds . . . 51--62
Kenny B. Lipkowitz and
David A. Demeter and
Jo. M. Landwer and
Carol A. Parish and
Thomas Darden Explorations on the multidimensional
potential energy surface of a chiral
stationary phase . . . . . . . . . . . . 63--66
Thomas J. Venanzi and
Carol A. Venanzi A conformational study of a biologically
active conjugated syn-oxime . . . . . . 67--74
A. C. Hurley The computation of floating functions
and their use in force constant
calculations . . . . . . . . . . . . . . 75--79
Arup K. Ghose and
Avis Pritchett and
Gordon M. Crippen Atomic physicochemical parameters for
three dimensional structure directed
quantitative structure-activity
relationships III: Modeling hydrophobic
interactions . . . . . . . . . . . . . . 80--90
Lj. Do\vsen-Mi\'covi\'c and
B. Blaive Letter to the editor . . . . . . . . . . 91--91
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Hsiuchin C. Hsieh and
Walter C. Ermler Ab initio vibrational transition dipole
moments and intensities of formaldehyde 95--106
A. V. Mitin The dynamic ``level shift'' method for
improving the convergence of the SCF
procedure . . . . . . . . . . . . . . . 107--110
James R. Damewood Jr. and
Wayne P. Anderson and
Joseph J. Urban A molecular mechanics study of neutral
molecule complexation with crown ethers 111--124
Seungmoak Kim and
Chang No Yoon and
Mu Shik Jhon Intermediate water structures in
solution of
N$^\alpha$-acetyl-N-methylphenylalaninamide 125--132
J. N. Scarsdale and
P. Ram and
J. H. Prestegard and
R. K. Yu A molecular mechanics-NMR pseudoenergy
approach to the solution conformation of
glycolipids . . . . . . . . . . . . . . 133--147
G. J. B. Hurst and
M. Dupuis Integral data compression for FPS 64-bit
processors: Improved I/O and reduced
storage . . . . . . . . . . . . . . . . 148--157
John D. Watts and
Michel Dupuis Parallel computation of the
Mòller--Plesset second-order contribution
to the electronic correlation energy . . 158--170
R. J. Zauhar and
R. S. Morgan The rigorous computation of the
molecular electric potential . . . . . . 171--187
Anonymous Announcement . . . . . . . . . . . . . . 188--188
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Ernesto Diez and
Jesús Palma and
Jesús San-Fabián and
Joaquin Guilleme and
Angel L. Esteban and
Maria P. Galache Effect of the substituents on the
conformational behavior of five-membered
rings: Application to the cis- and
trans-2,5-dimethoxytetrahydrofuran . . . 189--199
Kersti Hermansson and
George C. Lie and
Enrico Clementi On velocity scaling in molecular
dynamics simulations . . . . . . . . . . 200--203
K. Balasubramanian Computer generation of characteristic
polynomials of edge-weighted graphs,
heterographs, and directed graphs . . . 204--211
Derek Higgins and
Colin Thomson A theoretical study of the rotational
isomers of nitrosomethanol by
semiempirical (AM1) and ab initio
methods . . . . . . . . . . . . . . . . 212--221
Nobuyuki Sato and
Suehiro Iwata Application of finite-element method to
the two-dimensional Schrödinger equation 222--231
Gilles Klopman and
Chandan Raychaudhury A novel approach to the use of graph
theory in structure--activity
relationship studies. Application to the
qualitative evaluation of mutagenicity
in a series of nonfused ring aromatic
compounds . . . . . . . . . . . . . . . 232--243
Raymond J. Abraham and
Guy H. Grant Charge calculations in molecular
mechanics. V. Silicon compounds and
$\pi$ bonding . . . . . . . . . . . . . 244--256
M. Masamura An efficient algorithm for solving
eigenvalue problems of the type $HC =
SCe$ or $FC = SCe$ . . . . . . . . . . . 257--268
Angelo Vedani YETI: an interactive molecular mechanics
program for small-molecule protein
complexes . . . . . . . . . . . . . . . 269--280
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Lawrence R. Schmitz and
Norman L. Allinger and
Kenneth M. Flurchick The stepwise heats of hydrogenation of
barrelene, an ab initio study . . . . . 281--287
Raymond J. Abraham and
Paul E. Smith Charge calculations in molecular
mechanics IV: a general method for
conjugated systems . . . . . . . . . . . 288--297
M. Pelissier and
N. Komiha and
J. P. Daudey One-center expansion for pseudopotential
matrix elements . . . . . . . . . . . . 298--302
M. I. Stankevitch and
S. S. Tratch and
N. S. Zefirov Combinatorial models and algorithms in
chemistry. Search for isomorphisms and
automorphisms of molecular graphs . . . 303--314
Gary L. Grunewald and
Mary W. Creese and
H. J. R. Weintraub Conformational preferences in
alkylbenzenes and aryl-alkylamines: a
comparative study using CAMSEQ, MM2 and
molecular dynamics methods . . . . . . . 315--326
Michael K. Gilson and
Kim A. Sharp and
Barry H. Honig Calculating the electrostatic potential
of molecules in solution: Method and
error assessment . . . . . . . . . . . . 327--335
Carl Trindle Quantum mechanics of pseudorotation in
ring systems: an application of the
MuMATH symbolic algebra system . . . . . 336--342
Mark Lipton and
W. Clark Still The multiple minimum problem in
molecular modeling. Tree searching
internal coordinate conformational space 343--355
Thomas Laube Construction of the best set of four
orthonormal $2 s$--$2 p$ hybrid orbitals
by least-squares methods . . . . . . . . 356--361
Misako Aida Characteristics of the Watson-Crick type
hydrogen-bonded DNA base pairs: an ab
initio molecular orbital study . . . . . 362--368
Walter M. F. Fabian AM1 calculations of rotation around
essential single bonds and preferred
conformations in conjugated molecules 369--377
Edie M. Rasmussen and
Geoffrey M. Downs and
Peter Willett Automatic classification of chemical
structure databases using a highly
parallel array processor . . . . . . . . 378--386
Donald B. Boyd and
David W. Smith and
James J. P. Stewart and
Erich Wimmer Numerical sensitivity of trajectories
across conformational energy
hypersurfaces from geometry optimized
molecular orbital calculations: AM1,
MNDO, and MINDO/3 . . . . . . . . . . . 387--398
John Mullay A method for calculating atomic charges
in large molecules . . . . . . . . . . . 399--405
K. Balasubramanian and
Xiaoyu Liu Computer generation of spectra of
graphs: Applications to C$_{60}$
clusters and other systems . . . . . . . 406--415
D. B. Chesnut and
C. Zhang Modified MINDO/3 $^{13}$C chemical shift
calculations for simple hydrocarbons . . 416--423
Lars-Gunnar Hammarström and
Tommy Liljefors and
Johann Gasteiger Electrostatic interactions in molecular
mechanics (MM2) calculations via PEOE
partial charges I. Haloalkanes . . . . . 424--440
Anonymous Announcement . . . . . . . . . . . . . . 441--441
Anonymous Correction: Systematic Drug Receptor
Mapping: A New Approach to the Analysis
of Conformational Energy Calculations of
Flexible Molecules with Application to
Dopaminergic and Adrenergic Agonists
Lilly Sanathanan, Elizabeth Danuher,
Ki-Hwan Kim, and Yvonne Martin, J.
Comput. Chem., \bf8, 1075 (1987) . . . . 441--441
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Yurii N. Panchenko and
Sergei V. Krasnoshchiokov and
Charles W. Bock Ab initio vibrational analysis of three
rotamers of 2-propen-1-imine,
H$_2$C\doublebondCH\bondHC\doublebondN\bondH, and methanimine, H$_2$C\doublebondN\bondH 443--454
Lud\uek Matyska Fast algorithm for ring perception . . . 455--459
Lawrence R. Schmitz and
Norman L. Allinger and
Salvatore Profeta Jr. Rotation around the C1 C2 bond of
propylamine, an ab initio study . . . . 460--464
J. Baker and
P. M. W. Gill An algorithm for the location of
branching points on reaction paths . . . 465--475
Clifford E. Dykstra Efficient calculation of electrically
based intermolecular potentials of
weakly bonded clusters . . . . . . . . . 476--487
Kenneth B. Wiberg and
Mark A. Murcko Barriers to rotation adjacent to double
bonds. 4. Effect of basis set on
structures, and of electron correlation
on relative energies . . . . . . . . . . 488--494
D. Michalska and
L. J. Schaad and
P. \vCarsky and
B. Andes Hess Jr. and
C. S. Ewig Basis set effects and the choice of
reference geometry in ab initio
calculations of vibrational spectra . . 495--504
Per Linse General algorithm for calculating
vibrational--librational states of a
rigid molecule in an external potential.
Application to benzene--water complexes 505--517
Vincenzo Barone and
Camilla Minichino and
Francesco Lelj and
Nino Russo Ab initio pseudopotential study of the
fluxional behavior in tetrahydroborate
complexes. Many-body contributions to
the energy barriers of NaBH$_4$,
AlH$_2$BH$_4$, and GaH$_2$BH$_4$ . . . . 518--521
Alan P. Tonge and
Peter Murray-rust and
William A. Gibbons and
Lesley K. McLachlan Determination of the major solution
conformation of tyrocidine A, using
molecular mechanics energy minimization
and NMR-derived distance and torsion
angle constraints . . . . . . . . . . . 522--538
William A. Glauser and
Douglas J. Raber and
Brian Stevens Electron donor-acceptor complexes:
Evaluation of MNDO as a computational
tool to probe intermolecular
interactions . . . . . . . . . . . . . . 539--553
Gustavo A. Arteca and
Paul G. Mezey Shape characterization of some molecular
model surfaces . . . . . . . . . . . . . 554--563
Alexander F. Sax and
Josef Kalcher and
Rudolf Janoschek MC--SCF and CI calculations on four
isomers of Si$_6$H$_6$ . . . . . . . . . 564--577
P. Froelich and
F. T. Chan On the second-order terms of
perturbation theory . . . . . . . . . . 578--580
Marina Lindblad and
Tapani A. Pakkanen Surface model for ZnS thin films: ZnS
clusters and chemisorption of ZnCl$_2$
on ZnS surface . . . . . . . . . . . . . 581--590
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Norman L. Allinger and
Randall A. Kok and
Mita R. Imam Hydrogen bonding in MM2 . . . . . . . . 591--595
Zong Jie Liu and
Roland Van Rapenbusch A fast, direct algorithm for the
least-squares fitting of two sets of
atomic coordinates of macromolecular
structures . . . . . . . . . . . . . . . 596--599
Gregory M. Wright and
Richard J. Simmonds and
David E. Parry Ab initio studies of the ground-state
potential energy surface of formamide 600--603
H. H. Jaffé Treatment of symmetry in MO
calculations. II. Numerical projection
operators for molecular orbitals . . . . 604--607
Gustavo A. Arteca and
Victoria B. Jammal and
Paul G. Mezey and
Paul G. Mezey Shape group studies of molecular
similarity and regioselectivity in
chemical reactions . . . . . . . . . . . 608--619
C. Van Alsenoy Ab initio calculations on large
molecules: the multiplicative integral
approximation . . . . . . . . . . . . . 620--626
Shigeyoshi Yamamoto and
Umpei Nagashima and
Tomoo Aoyama and
Hiroshi Kashiwagi Development of a program for MCSCF
calculations with large basis sets . . . 627--635
Tohru Okuyama and
Yoshikatsu Miyashita and
Shigehiko Kanaya and
Hiroyuki Katsumi and
Shin-Ichi Sasaki and
Milan Randi\'c Computer assisted structure--taste
studies on sulfamates by pattern
recognition method using graph
theoretical invariants . . . . . . . . . 636--646
Mounzer Dagher and
Hafez Kobeissi Vibrational eigenvalues for all levels
for the Lennard-Jones potential . . . . 647--649
Stanley J. Watowich and
Eric S. Meyer and
Ray Hagstrom and
Robert Josephs A stable, rapidly converging conjugate
gradient method for energy minimization 650--661
John A. Brugge and
Bruce G. Buchanan and
Oleg Jardetzky Toward automating the process of
determining polypeptide secondary
structure from $^1$H NMR data . . . . . 662--673
W. C. Kreye and
Prem Batra and
Gordon Skinner Analytic solutions to sets of
first-order rate equations with up to
six rate constants using a symbolic
computer language SMP and application to
biochemical kinetics . . . . . . . . . . 674--683
Andrew J. Holder and
David L. Wertz Conformational energetics of
1,3-dichloropropane as predicted by
several calculations methods . . . . . . 684--688
Erzsebet Lugosi and
Arthur T. Winfree Simulation of wave-propagation in three
dimensions using Fortran on the CYBER
205 . . . . . . . . . . . . . . . . . . 689--701
Derek Higgins and
Colin Thomson and
Walter Thiel Comparison of semiempirical MO methods
for open-shell systems . . . . . . . . . 702--707
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Raymond J. Abraham and
G. H. Grant A molecular mechanics study of the Si O
bond and alkyl-silanes . . . . . . . . . 709--718
Eisaku Miyoshi and
Yoshiko Sakai Applications of the model potential
method to transition metal compounds . . 719--727
Gustavo A. Arteca and
Paul G. Mezey Validity of the Hammond postulate and
constraints on general one-dimensional
reaction barriers . . . . . . . . . . . 728--744
Donald E. Williams Representation of the molecular
electrostatic potential by atomic
multipole and bond dipole models . . . . 745--763
John Mullay A simple method for calculating reliable
atomic charges in large molecules . . . 764--770
Harry F. King and
Thomas R. Furlani Computation of one and two electron
spin-orbit integrals . . . . . . . . . . 771--778
Rosanna Bonaccorsi and
Jocopo Tomasi and
Christopher A. Reynolds and
C. Thomson Ab initio calculations relevant to the
mechanism of chemical carcinogenesis by
$N$-nitrosamines. VIII. Effects of
hydration on various reactions involved
in the formation and metabolism of
$N$-nitrosamines . . . . . . . . . . . . 779--783
Javier Fernández Sanz and
Julio Anguiano and
Jaume Vilarrasa Theoretical calculations of proton
affinities of azines. Prediction of the
relative basicities and preferred
protonation sites . . . . . . . . . . . 784--789
J. Fernández Rico and
R. López and
G. Ramírez Calculation of the one-electron
two-center integrals with STOS using
recurrence-based algorithms . . . . . . 790--797
Peter C. Jurs Book Review: \booktitleSimilarity and
clustering in chemical information
systems, by Peter Willett, Research
Studies Press, Letchworth,
Hertfordshire, England, 230 + xii pp,
\$54.95, (1987)} . . . . . . . . . . . . 798--798
Robert T. Kroutil Book Review: \booktitleChemometrics, by
M. A. Sharaf, D. L. Illman, and B. R.
Kowalski, Wiley, New York, 1986, 332 pp.
\$49.95} . . . . . . . . . . . . . . . . 799--800
K. D. Dobbs and
W. J. Hehre Erratum: Molecular orbital theory of the
properties of inorganic and
organometallic compounds 5. Extended
basis sets for first-row transition
metals . . . . . . . . . . . . . . . . . 801--801
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Karl Jug and
Hans-Peter Schluff and
Hans Kupka and
Rüdiger Iffert Structure and properties of small
silicon and aluminum clusters . . . . . 803--809
Wolfgang Kliesch and
Klaus Schenk and
Dietmar Heidrich and
Holger Dachsel On the computation of stationary points
on potential energy hypersurfaces . . . 810--818
A. González-Lafont and
J. M. Lluch and
A. Oliva and
J. Bertrán Hydration of Fe$^+$: a Monte Carlo
simulation of water clusters and of a
dilute aqueous solution . . . . . . . . 819--826
Toshiyasu Kimura and
Nobuyuki Sato and
Suehiro Iwata Application of the higher order
finite-element method to one-dimensional
Schrödinger equation . . . . . . . . . . 827--835
J. Rubio and
J. M. Ricart and
F. Illas Doublet instability and the molecular
structure of AlO$_2$ . . . . . . . . . . 836--843
Hafez Kobeissi and
Majida Kobeissi and
Ali El Hajj On testing difference equations for the
diatomic eigenvalue problem . . . . . . 844--850
Luis Carballeira and
Ricardo A. Mosquera and
Miguel A. Ríos Molecular mechanics of peroxides. I.
Parametrization and conformational
analysis of linear compounds . . . . . . 851--860
Tamar Schlick A modular strategy for generating
starting conformations and data
structures of polynucleotide helices for
potential energy calculations . . . . . 861--889
S. C. Kao and
T. J. Tseng The MT-MSX$\alpha$(R) method:
Applications to Li$_2$, F$_2$, and N$_2$
molecules . . . . . . . . . . . . . . . 890--892
John J. Houser and
Gilles Klopman A new tool for the rapid estimation of
charge distribution . . . . . . . . . . 893--904
J. Kao Theoretical studies of conjugated
systems containing C C and C N fragments
and their alkyl and amino derivatives 905--923
R. L. Gordon Note on the role of vibrational modes in
molecular electronic transitions . . . . 924--929
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Xiaoyu Liu and
K. Balasubramanian Computer generation of edge groups and
edge colorings of graphs . . . . . . . . 1--13
Benjamin M. Gimarc and
Baiching Dai and
Jane J. Ott Ab initio SCF MO results for the
carborane isomers 3,5-C$_2$B$_6$H$_8$,
1, 7-C$_2$B$_7$H$_9$, and
1,2-C$_2$B$_7$H$_9$ . . . . . . . . . . 14--16
Alice Chung-Phillips Deorthogonalization of atomic originals
in the CNDO approach . . . . . . . . . . 17--34
Martin L. Williams and
Jill E. Gready Guanidinium-Type resonance stabilization
and its biological implications. I. the
guanidine and extended-guanidine series 35--54
Jesus P. Lopez Stationary points on the potential
energy surface of O$_2^-$HF and
O$_2^-$H$_2$O . . . . . . . . . . . . . 55--62
Kenneth J. Miller and
Robert J. Hinde and
Janet Anderson First and second derivative matrix
elements for the stretching, bending,
and torsional energy . . . . . . . . . . 63--76
S. Ehrenson Continuum radial dielectric functions
for ion and dipole solution systems . . 77--93
Tomoko Sotomatsu and
Yoshiyuki Murata and
Toshio Fujita Correlation analysis of substituent
effects on the acidity of benzoic acids
by the AM1 method . . . . . . . . . . . 94--98
Salvatore Profeta Jr. and
Rayomand J. Unwalla and
Frank K. Cartledge Simple alkyldisilanes: MM2 and ab initio
studies of their structures and barriers
to rotation . . . . . . . . . . . . . . 99--103
Marco Häser and
Reinhart Ahlrichs Improvements on the direct SCF method 104--111
Yoon Sup Lee and
Kyoung Koo Baeck and
A. D. McLean Basis set selections for relativistic
self-consistent field calculations . . . 112--117
Rainer Glaser The density integration approach to
populations. A critical comparison of
projection populations to populations
defined by the theory of atoms in
molecules . . . . . . . . . . . . . . . 118--135
Stelian Grigoras and
Thomas H. Lane Correction. Molecular mechanics
parameters for organosilicon compounds
calculated from ab initio computations 136--136
Anonymous Meeting announcement . . . . . . . . . . 137--137
Anonymous Forty years of quantum chemistry . . . . 138--138
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
David F. V. Lewis The calculation of molar
polarizabilities by the CNDO/2 method:
Correlation with the hydrophobic
parameter, $\log P$ . . . . . . . . . . 145--151
J. M. L. Martin and
J. P. François and
R. Gijbels Combined bond polarization function
basis sets for accurate ab initio
calculation of the dissociation energies
of AH$_n$ molecules (A = Li to F) . . . 152--162
Jae Young Choi and
Ernest R. Davidson and
Ikchoon Lee AM1 studies on the potential energy
surface for the proton transfer in
protonated water clusters, H$^+$
(H$_2$O)$_n$ . . . . . . . . . . . . . . 163--175
David R. Garmer Extrapolation of the time-step bias in
diffusion quantum Monte Carlo by a
differential sampling technique . . . . 176--185
Meredith J. Jordan and
Jill E. Gready Guanidinium-Type resonance stabilization
and its biological implications. 2. The
doubly-extended-guanidine series . . . . 186--202
Martin Saunders Stochastic search for the conformations
of bicyclic hydrocarbons . . . . . . . . 203--208
James J. P. Stewart Optimization of parameters for
semiempirical methods I. Method . . . . 209--220
James J. P. Stewart Optimization of parameters for
semiempirical methods II. Applications 221--264
Pinchas Aped and
Leah Schleifer and
Benzion Fuchs and
Saul Wolfe Probing the anomeric effect. The
diaminomethylene group: Calculations of
N\bondC\bondN-containing molecular
systems . . . . . . . . . . . . . . . . 265--283
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Takeshi Kikuchi and
George Némethy and
Harold A. Scheraga Spatial geometric arrangements of
disulfide-crosslinked loops in nonplanar
proteins . . . . . . . . . . . . . . . . 287--294
P. Redondo and
J. R. Flores and
J. Largo-Cabrerizo Multiple solutions of unrestricted
Hartree--Fock equations: the SNH$^+$
radical as an example . . . . . . . . . 295--301
C. Van Alsenoy and
A. T. H. Lenstra and
H. J. Geise The gradient-optimized geometry of
haloperidol at the 4-21G level . . . . . 302--308
Alexander F. Sax and
Josef Kalcher MC--SCF and CI calculations on the
Si$_4$H$_4$ system . . . . . . . . . . . 309--328
Günter Häfelinger and
Claus Ulrich Regelmann and
Tadeusz Marek Krygowski and
Krzysztof Wozniak Basis set dependence, precision, and
accuracy of full ab initio gradient
optimizations of molecular structures of
nonstrained hydrocarbons. I. CC bond
lengths . . . . . . . . . . . . . . . . 329--343
Roland Lindh and
Per-Årke Malmquist A submatrix algorithm for the
matrix-vector multiplication of very
large matrices . . . . . . . . . . . . . 344--345
J. M. L. Martin and
J. P. François and
R. Gijbels Ab initio study of the proton affinity
of a number of ortho-substituted
pyridines . . . . . . . . . . . . . . . 346--357
H. Kobeissi and
M. Dagher and
A. El-Hajj and
M. Kobeissi On the computation of matrix elements
between numerical wave functions: the
canonical functions method . . . . . . . 358--366
Russell J. Boyd and
Liang-Chen Wang The effect of electron correlation on
the topological and atomic properties of
the electron density distributions of
molecules . . . . . . . . . . . . . . . 367--375
Jun'Ichi Higo and
Nobuhiro G\=o Algorithm for rapid calculation of
excluded volume of large molecules . . . 376--379
Kei Takeuchi and
Chiaki Kuroda and
Masaru Ishida Prolog program for subgraph enumeration
and calculation of molecular
connectivity indexes . . . . . . . . . . 380--385
M. E. Davis and
J. A. McCammon Solving the finite difference linearized
Poisson--Boltzmann equation: a
comparison of relaxation and conjugate
gradient methods . . . . . . . . . . . . 386--391
Steven M. Bachrach Topological electron density analysis of
phosphines, phosphaalkenes and
phosphaalkynes . . . . . . . . . . . . . 392--406
Edward M. Olefirowicz and
Ernest L. Eliel Conformational analysis. 48. A molecular
mechanics (MMP2) approach to the
conformational analysis of methyl-,
dimethyl- and trimethylisochromanes . . 407--412
J. P. Braga The rate of convergence of the $S$
matrix for the renormalized Numerov and
log-derivative methods . . . . . . . . . 413--416
Xiaoyu Liu and
K. Balasubramanian Computer generation of the character
tables of the symmetric groups (S$_n$) 417--425
Javier Catalán and
Marta Sánchez-Cabezudo and
José Luis G. De Paz and
José Elguero and
Robert W. Taft and
Frederick Anvia The tautomerism of 1,2,3-triazole,
3(5)-methylpyrazole and their cations 426--433
Anonymous Announcement . . . . . . . . . . . . . . 434--434
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Elmar Kaufmann and
Paul von Ragué Schleyer Degenerate lithium-hydrogen exchange
reactions: Ab initio models for
metallation mechanisms involving H$_2$,
CH$_4$, NH$_3$, H$_2$O, and HF . . . . . 437--448
R. Voets and
J.-P. François and
J. M. L. Martin and
J. Mullens and
J. Yperman and
L. C. Van Poucke Theoretical study of the proton
affinities of 2-, 3-, and
4-monosubstituted pyridines in the gas
phase by means of MINDO/3, MNDO, and AM1 449--467
M. Alcamí and
J. L. G. De Paz and
M. Yáñez Nitrogen inversion barriers in
three-membered rings. An ab initio
molecular orbital study . . . . . . . . 468--478
M. N. Bellido and
J. A. C. Rullmann Atomic charge models for polypeptides
derived from ab initio calculations . . 479--487
R. S. Chen Monte Carlo simulations for the study of
hemoglobin-fragment conformations . . . 488--494
Knut Faegri Jr. and
Gil Biran Basis set quality versus size II.
Approximate GTO wave functions for
second row transition metal atoms . . . 495--502
Jenn-Huei Lii and
Steven Gallion and
Charles Bender and
Håkan Wikström and
Norman L. Allinger and
Kenneth M. Flurchick and
M. M. Teeter Molecular mechanics (MM2) calculations
on peptides and on the protein Crambin
using the CYBER 205 . . . . . . . . . . 503--513
Steven M. Bachrach and
Andrew Streitwieser Application of various population
methods to some oxygenated compounds . . 514--519
Dan F\uarca\csiu and
Patrick Walter and
Kelly Sheils Calculation of number and free energy of
the conformers of linear alkanes with
medium and long chains. Implications for
catalysis . . . . . . . . . . . . . . . 520--528
Tom Darden A method for fitting a smooth ribbon to
curved DNA . . . . . . . . . . . . . . . 529--551
S. L. Price and
R. J. Harrison and
M. F. Guest An ab initio distributed multipole study
of the electrostatic potential around an
undecapeptide cyclosporin derivative and
a comparison with point charge
electrostatic models . . . . . . . . . . 552--567
George P. Ford and
Christopher T. Smith An MNDO molecular orbital study of the
reactions of protonated oxirane
derivatives (XCHCH$_2$OH$^+$, X = CN,
Cl, CH$_3$, Ph) with simple
nucleophiles. Implications for
regioselectivity in the reactions of
electrophiles with nucleic acid bases 568--592
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Kenny B. Lipkowitz and
Richard Zegarra Theoretical studies in molecular
recognition: Rebek's cleft . . . . . . . 595--602
Janet E. Del Bene An ab initio molecular orbital study of
the structures and energies of neutral
and charged bimolecular complexes of
NH$_3$ with the hydrides AH$_n$ (A = N,
O, F, P, S, and Cl) . . . . . . . . . . 603--615
F. Floris and
J. Tomasi Evaluation of the dispersion
contribution to the solvation energy. A
simple computational model in the
continuum approximation . . . . . . . . 616--627
Heinrich R. Karfunkel and
Veronique Eyraud An algorithm for the representation and
computation of supermolecular surfaces
and volumes . . . . . . . . . . . . . . 628--634
Julia C. Tai and
Jenn-Huei Lii and
Norman L. Allinger A molecular mechanics (MM2) study of
Furan, Thiophene, and related compounds 635--647
D. B. Chesnut and
K. D. Moore Locally dense basis sets for chemical
shift calculations . . . . . . . . . . . 648--659
Michael Sabio and
Sid Topiol $3 s$- Versus $1 s$-type Gaussian
primitives: Modifications of the
3-21G(*) basis set for the sulfur atom 660--672
Laurent G. Boulu and
Gordon M. Crippen Voronoi binding site models: Calculation
of binding modes and influence of drug
binding data accuracy . . . . . . . . . 673--682
Milan Randi\'c and
Haruo Hosoya and
Oskar E. Polansky On the construction of the matching
polynomial for unbranched catacondensed
benzenoids . . . . . . . . . . . . . . . 683--697
Haruo Hosoya and
K. Balasubramanian Computational algorithms for matching
polynomials of graphs from the
characteristic polynomials of
edge-weighted graphs . . . . . . . . . . 698--710
D. H. Gregory and
J. T. Gerig Force field parameterization for the
4-fluorophenyl group . . . . . . . . . . 711--717
Kenny B. Lipkowitz and
Brian Baker and
Richard Zegarra Theoretical studies in molecular
recognition: Enantioselectivity in
chiral chromatography . . . . . . . . . 718--732
Alice Chung-Phillips Methods for the Fourier-series expansion
of torsional energies . . . . . . . . . 733--747
Anonymous Announcement . . . . . . . . . . . . . . 748--748
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
T. W. Dingle and
S. Huzinaga and
M. Klobukowski Contraction of the well-tempered
Gaussian basis sets: the first-row
diatomic molecules . . . . . . . . . . . 753--769
Millard H. Lambert and
Harold A. Scheraga Pattern recognition in the prediction of
protein structure. I. Tripeptide
conformational probabilities calculated
from the amino acid sequence . . . . . . 770--797
Millard H. Lambert and
Harold A. Scheraga Pattern recognition in the prediction of
protein structure. II. Chain
conformation from a probability-directed
search procedure . . . . . . . . . . . . 798--816
Millard H. Lambert and
Harold A. Scheraga Pattern recognition in the prediction of
protein structure. III. An
importance-sampling minimization
procedure . . . . . . . . . . . . . . . 817--831
Soo Gyeong Cho and
Rayomand J. Unwalla and
Frank K. Cartledge and
Salvatore Profeta Jr. Chlorosilanes: Development and
application of MM2 force field
parameters . . . . . . . . . . . . . . . 832--849
D. K. Chang and
D. W. Urry Polypentapeptide of elastin: Damping of
internal chain dynamics on extension . . 850--855
Marvin Waldman and
Brian B. Masek Analytical energy derivatives and normal
modes in force fields employing
lone-pair pseudoatoms . . . . . . . . . 856--860
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Paul Müller and
Jiri Mareda Steric effects on reaction rates. XI.
Solvolysis of tertiary carbon substrates
rationalized by molecular mechanics
calculations . . . . . . . . . . . . . . 863--868
J. Fernández Rico and
R. López and
G. Ramírez Improved algorithm for the calculation
of one-electron two-center integrals
with STOs . . . . . . . . . . . . . . . 869--874
J. M. L. Martin and
J. P. François and
R. Gijbels Combined bond-polarization basis sets
for accurate determination of
dissociation energies. II. Basis set
superposition error as a function of the
parent basis set . . . . . . . . . . . . 875--886
Angel L. Esteban and
Maria P. Galache and
Francisco Mora and
Ernesto Diez and
Jesus San Fabian Long-Range proton-proton coupling
constants. I. Propanic coupling
involving a methyl group $^4$J$_{MeH}$ 887--895
Gordon M. Crippen Linearized embedding: a new metric
matrix algorithm for calculating
molecular conformations subject to
geometric constraints . . . . . . . . . 896--902
David M. Ferguson and
William A. Glauser and
Douglas J. Raber Molecular mechanics conformational
analysis of cyclononane using the RIPS
method and comparison with
quantum-mechanical calculations . . . . 903--910
L. Carballeira and
R. A. Mosquera and
M. A. Rios Molecular mechanics of peroxides. II.
Cyclic compounds . . . . . . . . . . . . 911--920
Virginia Yip and
Ron Elber Calculations of a list of neighbors in
Molecular Dynamics simulations . . . . . 921--927
Ludwik Adamowicz Coupled cluster method with first-order
correlation orbitals versus
multireference configuration interaction
method. Accurate calculations for HF,
H$_2$O, and NH$_3$ . . . . . . . . . . . 928--934
Xue-Feng Zhou and
Peter Pulay Characters for symmetric and
antisymmetric higher powers of
representations: Application to the
number of anharmonic force constants in
symmetrical molecules . . . . . . . . . 935--938
Peter L. Cummins and
Jill E. Gready Computational strategies for the
optimization of equilibrium geometries
and transition-state structures at the
semiempirical level . . . . . . . . . . 939--950
Tamar Schlick A recipe for evaluating and
differentiating $\cos \varphi$
expressions . . . . . . . . . . . . . . 951--956
Xiaoping Cao Molecular symmetry and ab initio
calculations. I. Symmetry-matrix and
symmetry-supermatrix . . . . . . . . . . 957--962
Anonymous Masthead . . . . . . . . . . . . . . . . fmi
Karl Jug and
Eckhard Fasold and
M. S. Gopinathan A concept of charge and valence for ab
initio wave functions . . . . . . . . . 965--974
José W. Saldanha and
Brendan Howlin and
Louis Du Toit and
Rex A. Palmer The dynamics of gallamine: a potent
neuromuscular blocker. A determination
by quantum mechanics and molecular
dynamics (i) in vacuo studies . . . . . 975--981
Matthew Clark and
Richard D. Cramer III and
Nicole Van Opdenbosch Validation of the general purpose Tripos
5.2 force field . . . . . . . . . . . . 982--1012
G. L. Silver Bivariate interpolation for experimental
designs . . . . . . . . . . . . . . . . 1013--1015
Jan K. Labanowski and
Richard A. Dammkoehler and
Ioan Motoc Orbital electronegativity and analytical
representation of atom valence state
energy . . . . . . . . . . . . . . . . . 1016--1030
Duli C. Jain and
Denyse De Gale and
Anne-Marie Sapse A theoretical study of solvation
energies of FCH$_2$COO$^-$, FCH$_2$COOH,
and F$_2$CHCOO$^-$ . . . . . . . . . . . 1031--1037
Carol A. Venanzi and
Preston M. Canzius and
Zhifeng Zhang and
Jeffrey D. Bunce A molecular mechanics analysis of
molecular recognition by cyclodextrin
mimics of $\alpha$-chymotrypsin . . . . 1038--1052
Anonymous Masthead . . . . . . . . . . . . . . . . fmi